2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one

C23H14F2N2O4S — CID 4812968

IUPAC2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H14F2N2O4S/c24-14-6-7-18(16(25)10-14)27-22(29)15-3-1-2-4-17(15)26-23(27)32-11-19(28)13-5-8-20-21(9-13)31-12-30-20/h1-10H,11-12H2
InChIKeyLMRAQNUEIFBCHF-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one

2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one (PubChem CID 4812968) has the molecular formula C23H14F2N2O4S and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one
PubChem CID4812968
Molecular FormulaC23H14F2N2O4S
Molecular Weight452.44 g/mol
Exact Mass452.06
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H14F2N2O4S/c24-14-6-7-18(16(25)10-14)27-22(29)15-3-1-2-4-17(15)26-23(27)32-11-19(28)13-5-8-20-21(9-13)31-12-30-20/h1-10H,11-12H2
InChIKeyLMRAQNUEIFBCHF-UHFFFAOYSA-N
XLogP4.37
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-difluorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylquinazolin-4-one
CID 2414993
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
3-(2,4-difluorophenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16532138
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one
CID 29329794
3-(2,4-difluorophenyl)-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24618176
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
3-(2,4-difluorophenyl)-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16532203
3-(3-chlorophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16500225
methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8869061
N-benzyl-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2586169
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16532167
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 41326830

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one (CID 4812968) is 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one?
The InChIKey is LMRAQNUEIFBCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N2O4S/c24-14-6-7-18(16(25)10-14)27-22(29)15-3-1-2-4-17(15)26-23(27)32-11-19(28)13-5-8-20-21(9-13)31-12-30-20/h1-10H,11-12H2.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one?
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one has a molecular weight of 452.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 4812968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).