N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide

C28H24F3N3O2S — CID 53308410

IUPACN-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide
SMILESO=C(CCCCSc1nc2ccccc2c(=O)n1-c1cc(F)c(F)c(F)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C28H24F3N3O2S/c29-22-15-20(16-23(30)26(22)31)34-27(36)21-8-1-2-9-24(21)33-28(34)37-13-4-3-10-25(35)32-19-12-11-17-6-5-7-18(17)14-19/h1-2,8-9,11-12,14-16H,3-7,10,13H2,(H,32,35)
InChIKeyUMJXXHRQJPMPHX-UHFFFAOYSA-N
MW523.58 g/mol
LogP6.19
Rot. Bonds8

About N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide

N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide (PubChem CID 53308410) has the molecular formula C28H24F3N3O2S and a molecular weight of 523.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide
PubChem CID53308410
Molecular FormulaC28H24F3N3O2S
Molecular Weight523.58 g/mol
Exact Mass523.15
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide
SMILESO=C(CCCCSc1nc2ccccc2c(=O)n1-c1cc(F)c(F)c(F)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C28H24F3N3O2S/c29-22-15-20(16-23(30)26(22)31)34-27(36)21-8-1-2-9-24(21)33-28(34)37-13-4-3-10-25(35)32-19-12-11-17-6-5-7-18(17)14-19/h1-2,8-9,11-12,14-16H,3-7,10,13H2,(H,32,35)
InChIKeyUMJXXHRQJPMPHX-UHFFFAOYSA-N
XLogP6.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 53308422
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531900
N-(2,3-dihydro-1H-inden-5-yl)-2-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 54765437
3-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589752
N-(2-fluorophenyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744056
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42739980
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531360
2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 53308435
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 3901678
N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 2542591
N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744042

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide (CID 53308410) is N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide is O=C(CCCCSc1nc2ccccc2c(=O)n1-c1cc(F)c(F)c(F)c1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide?
The InChIKey is UMJXXHRQJPMPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2S/c29-22-15-20(16-23(30)26(22)31)34-27(36)21-8-1-2-9-24(21)33-28(34)37-13-4-3-10-25(35)32-19-12-11-17-6-5-7-18(17)14-19/h1-2,8-9,11-12,14-16H,3-7,10,13H2,(H,32,35).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide?
N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide has a molecular weight of 523.58 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide is sourced from PubChem (CID 53308410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).