4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C23H22N2O3S — CID 170386399

IUPAC4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1csc2ccn(CC#Cc3ccccc3)c12
InChIInChI=1S/C23H22N2O3S/c26-22(24-18-10-8-17(9-11-18)23(27)28)19-15-29-20-12-14-25(21(19)20)13-4-7-16-5-2-1-3-6-16/h1-3,5-6,12,14-15,17-18H,8-11,13H2,(H,24,26)(H,27,28)
InChIKeyLFCRLAUKMJDGEN-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.13
Rot. Bonds4

About 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170386399) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170386399
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1csc2ccn(CC#Cc3ccccc3)c12
InChIInChI=1S/C23H22N2O3S/c26-22(24-18-10-8-17(9-11-18)23(27)28)19-15-29-20-12-14-25(21(19)20)13-4-7-16-5-2-1-3-6-16/h1-3,5-6,12,14-15,17-18H,8-11,13H2,(H,24,26)(H,27,28)
InChIKeyLFCRLAUKMJDGEN-UHFFFAOYSA-N
XLogP4.13
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]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-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170130288
cis-(1R,3S)-3-(1-benzothiophene-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 106320846
4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170123741
methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734965
4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170385732
4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532149
2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282186
4-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808371
4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230199
trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897
4-[(5-methylthiophene-3-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 166270100

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170386399) is 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1csc2ccn(CC#Cc3ccccc3)c12.
What is the InChIKey of 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LFCRLAUKMJDGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-22(24-18-10-8-17(9-11-18)23(27)28)19-15-29-20-12-14-25(21(19)20)13-4-7-16-5-2-1-3-6-16/h1-3,5-6,12,14-15,17-18H,8-11,13H2,(H,24,26)(H,27,28).
What are the key properties of 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 406.51 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170386399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).