2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H13ClN2OS2 — CID 7575602

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H13ClN2OS2/c1-8-9(2)21-14-12(8)13(19)17-15(18-14)20-7-10-3-5-11(16)6-4-10/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyHKNCWPJBQUJSLY-UHFFFAOYSA-N
MW336.87 g/mol
LogP4.55
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7575602) has the molecular formula C15H13ClN2OS2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7575602
Molecular FormulaC15H13ClN2OS2
Molecular Weight336.87 g/mol
Exact Mass336.02
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H13ClN2OS2/c1-8-9(2)21-14-12(8)13(19)17-15(18-14)20-7-10-3-5-11(16)6-4-10/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyHKNCWPJBQUJSLY-UHFFFAOYSA-N
XLogP4.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 39158882
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-[(3-bromophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575625
2-(2-aminoethylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146468
2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39150212
ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575612
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 35971031
6-acetyl-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2968709
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7530578
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7530579
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 8853396
2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2610196

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7575602) is 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HKNCWPJBQUJSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS2/c1-8-9(2)21-14-12(8)13(19)17-15(18-14)20-7-10-3-5-11(16)6-4-10/h3-6H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 336.87 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7575602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).