ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C24H35N3O4S — CID 26666500

IUPACethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)sc2c1CCC2
InChIInChI=1S/C24H35N3O4S/c1-2-31-24(30)21-18-8-7-9-19(18)32-22(21)25-20(28)16-26-14-10-17(11-15-26)23(29)27-12-5-3-4-6-13-27/h17H,2-16H2,1H3,(H,25,28)
InChIKeyMHRUHIXRUPNBAQ-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.47
Rot. Bonds6

About ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 26666500) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID26666500
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Nameethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)sc2c1CCC2
InChIInChI=1S/C24H35N3O4S/c1-2-31-24(30)21-18-8-7-9-19(18)32-22(21)25-20(28)16-26-14-10-17(11-15-26)23(29)27-12-5-3-4-6-13-27/h17H,2-16H2,1H3,(H,25,28)
InChIKeyMHRUHIXRUPNBAQ-UHFFFAOYSA-N
XLogP3.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4920872
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685289
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493
methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 7986433
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22197370

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 26666500) is ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MHRUHIXRUPNBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-2-31-24(30)21-18-8-7-9-19(18)32-22(21)25-20(28)16-26-14-10-17(11-15-26)23(29)27-12-5-3-4-6-13-27/h17H,2-16H2,1H3,(H,25,28).
What are the key properties of ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 461.63 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 26666500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).