3-Phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Name: 3-Phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one
Brand: ChemScene
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CAS No. 42076-13-1
Cat. No. CS-0116966
Molecule weight314.43
Purity≥97%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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3-Phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one|CS-0116966

Structure of 42076-13-1

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General Information

CAS No. 42076-13-1
Cat. No. CS-0116966
Purity ≥97%
MDL No. None
Storage Sealed in dry,2-8℃
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₆H₁₄N₂OS₂
Molecular Weight 314.43
Synonym(s) None
SMILES O=C1C(C2=C(CCCC2)S3)=C3N=C(S)N1C4=CC=CC=C4

Synthesis

Route1
- 103-72-0
- In-stock
  
  4815-28-5
- ~73%
- 42076-13-1
References
- Mohareb, Rafat M.; Sherif, Sherif M.; Gaber, Hatem M.; Ghabrial, Sami S.; Aziz, Susan I. Heteroatom Chemistry, 2003 , vol. 14, # 5 p. 459 - 467
Route2
- 42076-12-0
- ~42%
- 142465-12-1
- 42076-13-1
- 168280-54-4
References
- El-Sherief, Hassan A. H.; El-Naggar, Galal M.; Hozien, Zeinab A.; El-Sawaisi, Suliman M. Journal of Heterocyclic Chemistry, 2008 , vol. 45, # 2 p. 467 - 473
Route3
- 42076-12-0
- ~%
- 42076-13-1
References
- Wang, Ke; Li, Jinfeng; Degterev, Alexei; Hsu, Emily; Yuan, Junying; Yuan, Chengye Bioorganic and Medicinal Chemistry Letters, 2007 , vol. 17, # 5 p. 1455 - 1465

Safety Information

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GHS Pictogram : N/A	GHS No : N/A
Signal Word : N/A	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

Quality Control

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Computational Chemistry Data

TPSA 34.89
LogP 3.6147
H_Acceptors 5
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Mercaptan

Building Blocks Skeleton Aromatic heterocycle compounds Thiophene compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-Phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

CAS No. 42076-13-1

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