3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide

C26H21F2N3O2S — CID 53308422

IUPAC3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESO=C(CCSc1nc2ccccc2c(=O)n1-c1ccc(F)c(F)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C26H21F2N3O2S/c27-21-11-10-19(15-22(21)28)31-25(33)20-6-1-2-7-23(20)30-26(31)34-13-12-24(32)29-18-9-8-16-4-3-5-17(16)14-18/h1-2,6-11,14-15H,3-5,12-13H2,(H,29,32)
InChIKeyLGXIRKMTFOXSBQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.27
Rot. Bonds6

About 3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide

3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide (PubChem CID 53308422) has the molecular formula C26H21F2N3O2S and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide
PubChem CID53308422
Molecular FormulaC26H21F2N3O2S
Molecular Weight477.54 g/mol
Exact Mass477.13
IUPAC Name3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESO=C(CCSc1nc2ccccc2c(=O)n1-c1ccc(F)c(F)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C26H21F2N3O2S/c27-21-11-10-19(15-22(21)28)31-25(33)20-6-1-2-7-23(20)30-26(31)34-13-12-24(32)29-18-9-8-16-4-3-5-17(16)14-18/h1-2,6-11,14-15H,3-5,12-13H2,(H,29,32)
InChIKeyLGXIRKMTFOXSBQ-UHFFFAOYSA-N
XLogP5.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide
CID 53308410
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531900
3-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589752
N-(2,3-dihydro-1H-inden-5-yl)-2-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 54765437
2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 53308435
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531360
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
3-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pyridin-3-ylpropanamide
CID 23973161
N-(4-ethoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23861407
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42739980
N-(4-chloro-2-fluorophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3951706
N-(3-chloro-4-fluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538606

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide (CID 53308422) is 3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide is O=C(CCSc1nc2ccccc2c(=O)n1-c1ccc(F)c(F)c1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The InChIKey is LGXIRKMTFOXSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2S/c27-21-11-10-19(15-22(21)28)31-25(33)20-6-1-2-7-23(20)30-26(31)34-13-12-24(32)29-18-9-8-16-4-3-5-17(16)14-18/h1-2,6-11,14-15H,3-5,12-13H2,(H,29,32).
What are the key properties of 3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide has a molecular weight of 477.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide is sourced from PubChem (CID 53308422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).