2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one

C25H16ClF2N3OS — CID 2494654

IUPAC2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
SMILESCc1ccc2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)c(Cl)nc2c1
InChIInChI=1S/C25H16ClF2N3OS/c1-14-6-7-15-11-16(23(26)29-21(15)10-14)13-33-25-30-20-5-3-2-4-18(20)24(32)31(25)22-9-8-17(27)12-19(22)28/h2-12H,13H2,1H3
InChIKeyHEAGZOXTKYCCBE-UHFFFAOYSA-N
MW479.94 g/mol
LogP6.47
Rot. Bonds4

About 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one

2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one (PubChem CID 2494654) has the molecular formula C25H16ClF2N3OS and a molecular weight of 479.94 g/mol. Its IUPAC name is 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
PubChem CID2494654
Molecular FormulaC25H16ClF2N3OS
Molecular Weight479.94 g/mol
Exact Mass479.07
IUPAC Name2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
SMILESCc1ccc2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)c(Cl)nc2c1
InChIInChI=1S/C25H16ClF2N3OS/c1-14-6-7-15-11-16(23(26)29-21(15)10-14)13-33-25-30-20-5-3-2-4-18(20)24(32)31(25)22-9-8-17(27)12-19(22)28/h2-12H,13H2,1H3
InChIKeyHEAGZOXTKYCCBE-UHFFFAOYSA-N
XLogP6.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 3631266
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 27914582
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16532167
3-(2,4-difluorophenyl)-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24618176
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 16532181
2-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793
3-(2,4-difluorophenyl)-2-propan-2-ylsulfanylquinazolin-4-one
CID 2365337
3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
CID 2414993
3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3505300
N-benzyl-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2586169

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one (CID 2494654) is 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one is Cc1ccc2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)c(Cl)nc2c1.
What is the InChIKey of 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
The InChIKey is HEAGZOXTKYCCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2N3OS/c1-14-6-7-15-11-16(23(26)29-21(15)10-14)13-33-25-30-20-5-3-2-4-18(20)24(32)31(25)22-9-8-17(27)12-19(22)28/h2-12H,13H2,1H3.
What are the key properties of 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one?
2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one has a molecular weight of 479.94 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 2494654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).