2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one

C17H13ClN2OS — CID 3021386

IUPAC2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one
SMILESO=c1ccnc(SCc2ccccc2)n1-c1ccccc1Cl
InChIInChI=1S/C17H13ClN2OS/c18-14-8-4-5-9-15(14)20-16(21)10-11-19-17(20)22-12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyDTZFCFPSVBKHGH-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.18
Rot. Bonds4

About 2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one

2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one (PubChem CID 3021386) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one
PubChem CID3021386
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one
SMILESO=c1ccnc(SCc2ccccc2)n1-c1ccccc1Cl
InChIInChI=1S/C17H13ClN2OS/c18-14-8-4-5-9-15(14)20-16(21)10-11-19-17(20)22-12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyDTZFCFPSVBKHGH-UHFFFAOYSA-N
XLogP4.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one (CID 3021386) is 2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one is O=c1ccnc(SCc2ccccc2)n1-c1ccccc1Cl.
What is the InChIKey of 2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one?
The InChIKey is DTZFCFPSVBKHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c18-14-8-4-5-9-15(14)20-16(21)10-11-19-17(20)22-12-13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of 2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one?
2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one has a molecular weight of 328.82 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(2-chlorophenyl)pyrimidin-4-one is sourced from PubChem (CID 3021386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).