4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C26H27NO3S — CID 170385732

IUPAC4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1scc(C(=O)NC2CCC(C(=O)O)CC2)c1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27NO3S/c1-17-23(15-18-7-9-20(10-8-18)19-5-3-2-4-6-19)24(16-31-17)25(28)27-22-13-11-21(12-14-22)26(29)30/h2-10,16,21-22H,11-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyPJRNXTDVQRTJGO-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.69
Rot. Bonds6

About 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170385732) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170385732
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1scc(C(=O)NC2CCC(C(=O)O)CC2)c1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27NO3S/c1-17-23(15-18-7-9-20(10-8-18)19-5-3-2-4-6-19)24(16-31-17)25(28)27-22-13-11-21(12-14-22)26(29)30/h2-10,16,21-22H,11-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyPJRNXTDVQRTJGO-UHFFFAOYSA-N
XLogP5.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[5-bromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170123741
4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229160
2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734898
4-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808371
4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170385817
4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230199
4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 163566836
4-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120524602
4-[[2-fluoro-4-(4-methylphenyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119230033
4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170386069
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897
4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170130288

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170385732) is 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1scc(C(=O)NC2CCC(C(=O)O)CC2)c1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PJRNXTDVQRTJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-17-23(15-18-7-9-20(10-8-18)19-5-3-2-4-6-19)24(16-31-17)25(28)27-22-13-11-21(12-14-22)26(29)30/h2-10,16,21-22H,11-15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 433.57 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170385732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).