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

C16H13ClN2O2S — CID 938363

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one
SMILESCOn1c(SCc2cccc(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C16H13ClN2O2S/c1-21-19-15(20)13-7-2-3-8-14(13)18-16(19)22-10-11-5-4-6-12(17)9-11/h2-9H,10H2,1H3
InChIKeyUZIRSCSRRHELMJ-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.40
Rot. Bonds4

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

2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one (PubChem CID 938363) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one
PubChem CID938363
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one
SMILESCOn1c(SCc2cccc(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C16H13ClN2O2S/c1-21-19-15(20)13-7-2-3-8-14(13)18-16(19)22-10-11-5-4-6-12(17)9-11/h2-9H,10H2,1H3
InChIKeyUZIRSCSRRHELMJ-UHFFFAOYSA-N
XLogP3.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one (CID 938363) is 2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one is COn1c(SCc2cccc(Cl)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one?
The InChIKey is UZIRSCSRRHELMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-21-19-15(20)13-7-2-3-8-14(13)18-16(19)22-10-11-5-4-6-12(17)9-11/h2-9H,10H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one has a molecular weight of 332.81 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one is sourced from PubChem (CID 938363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).