3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C13H11ClN2OS2 — CID 756756

IUPAC3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2
InChIInChI=1S/C13H11ClN2OS2/c1-18-13-15-10-6-7-19-11(10)12(17)16(13)9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3
InChIKeyDXLIRPHZUFDKHH-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.26
Rot. Bonds2

About 3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 756756) has the molecular formula C13H11ClN2OS2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID756756
Molecular FormulaC13H11ClN2OS2
Molecular Weight310.83 g/mol
Exact Mass310.00
IUPAC Name3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2
InChIInChI=1S/C13H11ClN2OS2/c1-18-13-15-10-6-7-19-11(10)12(17)16(13)9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3
InChIKeyDXLIRPHZUFDKHH-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

BC11-38
CID 2052828
2-Butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155145
2-Butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
N-(2-chlorophenyl)-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)acetamide
CID 1431151
N-(4-chlorophenyl)-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)acetamide
CID 1431156
N-(4-chlorophenyl)-2-[(4-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135461905
p-Dithiin-2,3-dicarboximide, 5,6-dihydro-N-(p-chlorophenyl)-
CID 212555
N-(4-chlorophenyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135442547
2-(methylthio)-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756732
3-(4-fluorophenyl)-2-(methylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756752
2-(ethylthio)-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756753
3-(4-Chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052870

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 756756) is 3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2.
What is the InChIKey of 3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is DXLIRPHZUFDKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS2/c1-18-13-15-10-6-7-19-11(10)12(17)16(13)9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 310.83 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 756756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).