2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C23H21BrN2O2S — CID 3746120

IUPAC2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCC2
InChIInChI=1S/C23H21BrN2O2S/c1-2-14-6-3-4-8-18(14)25-22(28)20-17-7-5-9-19(17)29-23(20)26-21(27)15-10-12-16(24)13-11-15/h3-4,6,8,10-13H,2,5,7,9H2,1H3,(H,25,28)(H,26,27)
InChIKeyLZQVMOABAGTJIN-UHFFFAOYSA-N
MW469.40 g/mol
LogP6.07
Rot. Bonds5

About 2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 3746120) has the molecular formula C23H21BrN2O2S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID3746120
Molecular FormulaC23H21BrN2O2S
Molecular Weight469.40 g/mol
Exact Mass468.05
IUPAC Name2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCC2
InChIInChI=1S/C23H21BrN2O2S/c1-2-14-6-3-4-8-18(14)25-22(28)20-17-7-5-9-19(17)29-23(20)26-21(27)15-10-12-16(24)13-11-15/h3-4,6,8,10-13H,2,5,7,9H2,1H3,(H,25,28)(H,26,27)
InChIKeyLZQVMOABAGTJIN-UHFFFAOYSA-N
XLogP6.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4238314
N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 7280562
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9304295
N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4556069
ethyl N-[2-[[4-(dimethylamino)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521555
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
2-[(4-ethoxybenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475029
(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40734012
2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369520
2-[(2-bromobenzoyl)amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120928

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 3746120) is 2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CCc1ccccc1NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCC2.
What is the InChIKey of 2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is LZQVMOABAGTJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2S/c1-2-14-6-3-4-8-18(14)25-22(28)20-17-7-5-9-19(17)29-23(20)26-21(27)15-10-12-16(24)13-11-15/h3-4,6,8,10-13H,2,5,7,9H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 469.40 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3746120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).