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

C13H9ClN2OS2 — CID 135472897

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccsc12
InChIInChI=1S/C13H9ClN2OS2/c14-9-3-1-8(2-4-9)7-19-13-15-10-5-6-18-11(10)12(17)16-13/h1-6H,7H2,(H,15,16,17)
InChIKeyGJPCWHPIEKIIRL-UHFFFAOYSA-N
MW308.82 g/mol
LogP3.93
Rot. Bonds3

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

2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135472897) has the molecular formula C13H9ClN2OS2 and a molecular weight of 308.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135472897
Molecular FormulaC13H9ClN2OS2
Molecular Weight308.82 g/mol
Exact Mass307.98
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccsc12
InChIInChI=1S/C13H9ClN2OS2/c14-9-3-1-8(2-4-9)7-19-13-15-10-5-6-18-11(10)12(17)16-13/h1-6H,7H2,(H,15,16,17)
InChIKeyGJPCWHPIEKIIRL-UHFFFAOYSA-N
XLogP3.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.82
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135472897) is 2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccsc12.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GJPCWHPIEKIIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS2/c14-9-3-1-8(2-4-9)7-19-13-15-10-5-6-18-11(10)12(17)16-13/h1-6H,7H2,(H,15,16,17).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 308.82 g/mol, XLogP of 3.93, 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]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135472897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).