2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide

C21H31N3O3S — CID 167066271

IUPAC2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide
SMILESCCCCCNC(=O)c1c(NC(=O)C2CCCCC2C(N)=O)sc2c1CCC2
InChIInChI=1S/C21H31N3O3S/c1-2-3-6-12-23-20(27)17-15-10-7-11-16(15)28-21(17)24-19(26)14-9-5-4-8-13(14)18(22)25/h13-14H,2-12H2,1H3,(H2,22,25)(H,23,27)(H,24,26)
InChIKeyPMKMQSXZQACHFQ-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.39
Rot. Bonds8

About 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide

2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide (PubChem CID 167066271) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide
PubChem CID167066271
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide
SMILESCCCCCNC(=O)c1c(NC(=O)C2CCCCC2C(N)=O)sc2c1CCC2
InChIInChI=1S/C21H31N3O3S/c1-2-3-6-12-23-20(27)17-15-10-7-11-16(15)28-21(17)24-19(26)14-9-5-4-8-13(14)18(22)25/h13-14H,2-12H2,1H3,(H2,22,25)(H,23,27)(H,24,26)
InChIKeyPMKMQSXZQACHFQ-UHFFFAOYSA-N
XLogP3.39
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide 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

N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
N-(3-methoxypropyl)-2-[(2-methylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 78802000
cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27520568
N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904162
trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40558883
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
N-(2-aminoethyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39162779
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxane-4-carboxamide
CID 31967351
methyl 2-(undecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651336
ethyl 2-(octylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19651075
ethyl 2-(octylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19651069

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide?
The IUPAC name of 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide (CID 167066271) is 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide?
The canonical SMILES for 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide is CCCCCNC(=O)c1c(NC(=O)C2CCCCC2C(N)=O)sc2c1CCC2.
What is the InChIKey of 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide?
The InChIKey is PMKMQSXZQACHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-2-3-6-12-23-20(27)17-15-10-7-11-16(15)28-21(17)24-19(26)14-9-5-4-8-13(14)18(22)25/h13-14H,2-12H2,1H3,(H2,22,25)(H,23,27)(H,24,26).
What are the key properties of 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide?
2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide has a molecular weight of 405.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 167066271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).