2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one

C17H15ClN2OS — CID 1162812

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCn1c(SCc2ccccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C17H15ClN2OS/c1-2-20-16(21)13-8-4-6-10-15(13)19-17(20)22-11-12-7-3-5-9-14(12)18/h3-10H,2,11H2,1H3
InChIKeyFCPKJKSFKBOQNH-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.36
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one (PubChem CID 1162812) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one
PubChem CID1162812
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCn1c(SCc2ccccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C17H15ClN2OS/c1-2-20-16(21)13-8-4-6-10-15(13)19-17(20)22-11-12-7-3-5-9-14(12)18/h3-10H,2,11H2,1H3
InChIKeyFCPKJKSFKBOQNH-UHFFFAOYSA-N
XLogP4.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one (CID 1162812) is 2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one is CCn1c(SCc2ccccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one?
The InChIKey is FCPKJKSFKBOQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-2-20-16(21)13-8-4-6-10-15(13)19-17(20)22-11-12-7-3-5-9-14(12)18/h3-10H,2,11H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one has a molecular weight of 330.84 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 1162812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).