4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid

C33H41N3O5S — CID 147752050

IUPAC4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCN(C(=O)Cn1c(C(=O)CC2CCC(C(=O)NC3CCC(C(=O)O)CC3)CC2)cc2sccc21)c1cccc(C)c1
InChIInChI=1S/C33H41N3O5S/c1-3-35(26-6-4-5-21(2)17-26)31(38)20-36-27-15-16-42-30(27)19-28(36)29(37)18-22-7-9-23(10-8-22)32(39)34-25-13-11-24(12-14-25)33(40)41/h4-6,15-17,19,22-25H,3,7-14,18,20H2,1-2H3,(H,34,39)(H,40,41)
InChIKeyHCJSZGUJVKTZHU-UHFFFAOYSA-N
MW591.77 g/mol
LogP6.20
Rot. Bonds10

About 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 147752050) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID147752050
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC Name4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCN(C(=O)Cn1c(C(=O)CC2CCC(C(=O)NC3CCC(C(=O)O)CC3)CC2)cc2sccc21)c1cccc(C)c1
InChIInChI=1S/C33H41N3O5S/c1-3-35(26-6-4-5-21(2)17-26)31(38)20-36-27-15-16-42-30(27)19-28(36)29(37)18-22-7-9-23(10-8-22)32(39)34-25-13-11-24(12-14-25)33(40)41/h4-6,15-17,19,22-25H,3,7-14,18,20H2,1-2H3,(H,34,39)(H,40,41)
InChIKeyHCJSZGUJVKTZHU-UHFFFAOYSA-N
XLogP6.20
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid 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

4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid
CID 146521305
2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 149114226
tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 152830614
ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate
CID 146724396
4-[[4-[2-(N-ethyl-4-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146521302
methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 146861350
6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 147086465
N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid
CID 145220187
methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate
CID 157362536
4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 163434733
N-cyclopropyl-N'-ethyl-N'-(3-methylphenyl)propanediamide
CID 108941153
4-[2-(N,3-diethylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 151158966

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid (CID 147752050) is 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid is CCN(C(=O)Cn1c(C(=O)CC2CCC(C(=O)NC3CCC(C(=O)O)CC3)CC2)cc2sccc21)c1cccc(C)c1.
What is the InChIKey of 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HCJSZGUJVKTZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-3-35(26-6-4-5-21(2)17-26)31(38)20-36-27-15-16-42-30(27)19-28(36)29(37)18-22-7-9-23(10-8-22)32(39)34-25-13-11-24(12-14-25)33(40)41/h4-6,15-17,19,22-25H,3,7-14,18,20H2,1-2H3,(H,34,39)(H,40,41).
What are the key properties of 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 591.77 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147752050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).