2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C27H29Cl2N3O3S — CID 18848924

IUPAC2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCCCCCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)cc1Cl
InChIInChI=1S/C27H29Cl2N3O3S/c1-2-3-4-5-12-35-24-20(28)13-18(14-21(24)29)25(33)32-27-23(19-9-6-10-22(19)36-27)26(34)31-16-17-8-7-11-30-15-17/h7-8,11,13-15H,2-6,9-10,12,16H2,1H3,(H,31,34)(H,32,33)
InChIKeySVKUZFUMQXMNKJ-UHFFFAOYSA-N
MW546.52 g/mol
LogP7.08
Rot. Bonds11

About 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 18848924) has the molecular formula C27H29Cl2N3O3S and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID18848924
Molecular FormulaC27H29Cl2N3O3S
Molecular Weight546.52 g/mol
Exact Mass545.13
IUPAC Name2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCCCCCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)cc1Cl
InChIInChI=1S/C27H29Cl2N3O3S/c1-2-3-4-5-12-35-24-20(28)13-18(14-21(24)29)25(33)32-27-23(19-9-6-10-22(19)36-27)26(34)31-16-17-8-7-11-30-15-17/h7-8,11,13-15H,2-6,9-10,12,16H2,1H3,(H,31,34)(H,32,33)
InChIKeySVKUZFUMQXMNKJ-UHFFFAOYSA-N
XLogP7.08
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide 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

2-[(3,5-dichloro-4-pentoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18848843
2-[(3,5-dichloro-4-ethoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18884002
2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18848966
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
3-chloro-6-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 18884034
2-[(4-chloro-3-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297726
N-(pyridin-3-ylmethyl)-2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3335708
2-[[2-(2-methylphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012687
2-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18883985
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19114688
3,5-dichloro-4-heptoxy-N-(pyridin-4-ylmethyl)benzamide
CID 18848579
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2060282

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 18848924) is 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CCCCCCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)cc1Cl.
What is the InChIKey of 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is SVKUZFUMQXMNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3S/c1-2-3-4-5-12-35-24-20(28)13-18(14-21(24)29)25(33)32-27-23(19-9-6-10-22(19)36-27)26(34)31-16-17-8-7-11-30-15-17/h7-8,11,13-15H,2-6,9-10,12,16H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 546.52 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 18848924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).