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

C15H9ClF2N2OS — CID 135722556

IUPAC7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2ccc(F)c(F)c2)nc2cc(Cl)ccc12
InChIInChI=1S/C15H9ClF2N2OS/c16-8-1-3-10-13(5-8)19-14(20-15(10)21)7-22-9-2-4-11(17)12(18)6-9/h1-6H,7H2,(H,19,20,21)
InChIKeyMAETYYRTLIEAAQ-UHFFFAOYSA-N
MW338.77 g/mol
LogP4.15
Rot. Bonds3

About 7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one

7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135722556) has the molecular formula C15H9ClF2N2OS and a molecular weight of 338.77 g/mol. Its IUPAC name is 7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135722556
Molecular FormulaC15H9ClF2N2OS
Molecular Weight338.77 g/mol
Exact Mass338.01
IUPAC Name7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2ccc(F)c(F)c2)nc2cc(Cl)ccc12
InChIInChI=1S/C15H9ClF2N2OS/c16-8-1-3-10-13(5-8)19-14(20-15(10)21)7-22-9-2-4-11(17)12(18)6-9/h1-6H,7H2,(H,19,20,21)
InChIKeyMAETYYRTLIEAAQ-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

7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
CID 135891125
6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135713984
7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135891129
7-chloro-2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135751289
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
CID 135729696
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
CID 135848582
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135689233
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-naphthalen-2-ylsulfanylacetamide
CID 135579915
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135612958
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135722556) is 7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2ccc(F)c(F)c2)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is MAETYYRTLIEAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N2OS/c16-8-1-3-10-13(5-8)19-14(20-15(10)21)7-22-9-2-4-11(17)12(18)6-9/h1-6H,7H2,(H,19,20,21).
What are the key properties of 7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one?
7-chloro-2-[(3,4-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 7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135722556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).