3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one

C21H12Cl2F2N2OS — CID 2729986

IUPAC3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H12Cl2F2N2OS/c22-15-5-3-6-17(24)14(15)11-29-21-26-19-7-2-1-4-13(19)20(28)27(21)12-8-9-18(25)16(23)10-12/h1-10H,11H2
InChIKeyVUHVGQHWVDXMNY-UHFFFAOYSA-N
MW449.31 g/mol
LogP6.26
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one

3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 2729986) has the molecular formula C21H12Cl2F2N2OS and a molecular weight of 449.31 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID2729986
Molecular FormulaC21H12Cl2F2N2OS
Molecular Weight449.31 g/mol
Exact Mass448.00
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H12Cl2F2N2OS/c22-15-5-3-6-17(24)14(15)11-29-21-26-19-7-2-1-4-13(19)20(28)27(21)12-8-9-18(25)16(23)10-12/h1-10H,11H2
InChIKeyVUHVGQHWVDXMNY-UHFFFAOYSA-N
XLogP6.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4214228
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27908748
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 4660343
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
7-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55768946
7-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3448516
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 5040370
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 42966765
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222
3-(3-chloro-4-fluorophenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2606598

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one (CID 2729986) is 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is VUHVGQHWVDXMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F2N2OS/c22-15-5-3-6-17(24)14(15)11-29-21-26-19-7-2-1-4-13(19)20(28)27(21)12-8-9-18(25)16(23)10-12/h1-10H,11H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one?
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 449.31 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2729986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).