2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide

C25H18BrF2N3O2S — CID 53308435

IUPAC2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide
SMILESO=C(CSc1nc2cccc(F)c2c(=O)n1-c1ccc(F)c(Br)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C25H18BrF2N3O2S/c26-18-12-17(9-10-19(18)27)31-24(33)23-20(28)5-2-6-21(23)30-25(31)34-13-22(32)29-16-8-7-14-3-1-4-15(14)11-16/h2,5-12H,1,3-4,13H2,(H,29,32)
InChIKeyBMFGECBKIGPTGU-UHFFFAOYSA-N
MW542.41 g/mol
LogP5.65
Rot. Bonds5

About 2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide

2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide (PubChem CID 53308435) has the molecular formula C25H18BrF2N3O2S and a molecular weight of 542.41 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide
PubChem CID53308435
Molecular FormulaC25H18BrF2N3O2S
Molecular Weight542.41 g/mol
Exact Mass541.03
IUPAC Name2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide
SMILESO=C(CSc1nc2cccc(F)c2c(=O)n1-c1ccc(F)c(Br)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C25H18BrF2N3O2S/c26-18-12-17(9-10-19(18)27)31-24(33)23-20(28)5-2-6-21(23)30-25(31)34-13-22(32)29-16-8-7-14-3-1-4-15(14)11-16/h2,5-12H,1,3-4,13H2,(H,29,32)
InChIKeyBMFGECBKIGPTGU-UHFFFAOYSA-N
XLogP5.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.41
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 54765437
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531900
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)-5-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanylpentanamide
CID 53308410
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531360
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 4832176
N-(3-chloro-4-fluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538606
N-(3-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3745372
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2570567
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 23795484
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 3999757
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
The IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide (CID 53308435) is 2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide.
What is the SMILES notation for 2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
The canonical SMILES for 2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide is O=C(CSc1nc2cccc(F)c2c(=O)n1-c1ccc(F)c(Br)c1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
The InChIKey is BMFGECBKIGPTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF2N3O2S/c26-18-12-17(9-10-19(18)27)31-24(33)23-20(28)5-2-6-21(23)30-25(31)34-13-22(32)29-16-8-7-14-3-1-4-15(14)11-16/h2,5-12H,1,3-4,13H2,(H,29,32).
What are the key properties of 2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide?
2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide has a molecular weight of 542.41 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide is sourced from PubChem (CID 53308435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).