6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one

C15H9ClF2N2OS — CID 135713984

IUPAC6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2cc(F)ccc2F)nc2ccc(Cl)cc12
InChIInChI=1S/C15H9ClF2N2OS/c16-8-1-4-12-10(5-8)15(21)20-14(19-12)7-22-13-6-9(17)2-3-11(13)18/h1-6H,7H2,(H,19,20,21)
InChIKeyDJAFYYVXMRJESP-UHFFFAOYSA-N
MW338.77 g/mol
LogP4.15
Rot. Bonds3

About 6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one

6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135713984) has the molecular formula C15H9ClF2N2OS and a molecular weight of 338.77 g/mol. Its IUPAC name is 6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135713984
Molecular FormulaC15H9ClF2N2OS
Molecular Weight338.77 g/mol
Exact Mass338.01
IUPAC Name6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2cc(F)ccc2F)nc2ccc(Cl)cc12
InChIInChI=1S/C15H9ClF2N2OS/c16-8-1-4-12-10(5-8)15(21)20-14(19-12)7-22-13-6-9(17)2-3-11(13)18/h1-6H,7H2,(H,19,20,21)
InChIKeyDJAFYYVXMRJESP-UHFFFAOYSA-N
XLogP4.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135722556
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
CID 135568722
6-fluoro-2-(2-methylpropyl)-3H-quinazolin-4-one
CID 137190135
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135570353
2,6-dichloro-3H-quinazolin-4-one
CID 135742281
6-chloro-2-[(6-chloro-4-oxo-3H-quinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 135430600
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
6-chloro-2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 136674412
6-chloro-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135568720
6-chloro-2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3H-quinazolin-4-one
CID 136737808

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135713984) is 6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2cc(F)ccc2F)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is DJAFYYVXMRJESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N2OS/c16-8-1-4-12-10(5-8)15(21)20-14(19-12)7-22-13-6-9(17)2-3-11(13)18/h1-6H,7H2,(H,19,20,21).
What are the key properties of 6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 338.77 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135713984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).