2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C20H22BrN3O3S — CID 991472

IUPAC2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCN(CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2)C(C)=O
InChIInChI=1S/C20H22BrN3O3S/c1-3-24(12(2)25)11-17(26)23-20-18(15-5-4-6-16(15)28-20)19(27)22-14-9-7-13(21)8-10-14/h7-10H,3-6,11H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyXFPHVAAUDAGGJC-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.06
Rot. Bonds6

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

2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 991472) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is 2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID991472
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Name2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCN(CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2)C(C)=O
InChIInChI=1S/C20H22BrN3O3S/c1-3-24(12(2)25)11-17(26)23-20-18(15-5-4-6-16(15)28-20)19(27)22-14-9-7-13(21)8-10-14/h7-10H,3-6,11H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyXFPHVAAUDAGGJC-UHFFFAOYSA-N
XLogP4.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

N-(4-bromophenyl)-2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3752429
N-(4-bromophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 6567064
N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3833608
N-(4-bromophenyl)-2-[[2-(2-phenylethylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3309287
N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470356
5-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377368
N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide
CID 2054981
2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1007059
2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3746120
2-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9167371
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
2-[[2-[acetyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1460320

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 991472) is 2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CCN(CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2)C(C)=O.
What is the InChIKey of 2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is XFPHVAAUDAGGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-3-24(12(2)25)11-17(26)23-20-18(15-5-4-6-16(15)28-20)19(27)22-14-9-7-13(21)8-10-14/h7-10H,3-6,11H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of 2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 464.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[acetyl(ethyl)amino]acetyl]amino]-N-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 991472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).