3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid

C32H40N2O5S — CID 11963274

IUPAC3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C3=CC/C(=N/OCc4ccccc4)CC3)sc2C(=O)O)C2CCC(O)CC2)CC1
InChIInChI=1S/C32H40N2O5S/c1-21-7-9-24(10-8-21)31(36)34(26-15-17-27(35)18-16-26)28-19-29(40-30(28)32(37)38)23-11-13-25(14-12-23)33-39-20-22-5-3-2-4-6-22/h2-6,11,19,21,24,26-27,35H,7-10,12-18,20H2,1H3,(H,37,38)/b33-25-
InChIKeyBWSQKLRZLXODAO-IVQJCJPDSA-N
MW564.75 g/mol
LogP7.05
Rot. Bonds8

About 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid

3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid (PubChem CID 11963274) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid
PubChem CID11963274
Molecular FormulaC32H40N2O5S
Molecular Weight564.75 g/mol
Exact Mass564.27
IUPAC Name3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C3=CC/C(=N/OCc4ccccc4)CC3)sc2C(=O)O)C2CCC(O)CC2)CC1
InChIInChI=1S/C32H40N2O5S/c1-21-7-9-24(10-8-21)31(36)34(26-15-17-27(35)18-16-26)28-19-29(40-30(28)32(37)38)23-11-13-25(14-12-23)33-39-20-22-5-3-2-4-6-22/h2-6,11,19,21,24,26-27,35H,7-10,12-18,20H2,1H3,(H,37,38)/b33-25-
InChIKeyBWSQKLRZLXODAO-IVQJCJPDSA-N
XLogP7.05
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid
CID 159114006
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
CID 67985999
azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 173129555
5-(cyclohexen-1-yl)-3-[(4-iminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324597
CID 59752348
CID 59752348
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methoxyimino]cyclohexyl]amino]thiophene-2-carboxylic acid
CID 58355854
5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 134423977
5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 88928550

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid (CID 11963274) is 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C3=CC/C(=N/OCc4ccccc4)CC3)sc2C(=O)O)C2CCC(O)CC2)CC1.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid?
The InChIKey is BWSQKLRZLXODAO-IVQJCJPDSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-21-7-9-24(10-8-21)31(36)34(26-15-17-27(35)18-16-26)28-19-29(40-30(28)32(37)38)23-11-13-25(14-12-23)33-39-20-22-5-3-2-4-6-22/h2-6,11,19,21,24,26-27,35H,7-10,12-18,20H2,1H3,(H,37,38)/b33-25-.
What are the key properties of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid?
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid has a molecular weight of 564.75 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11963274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).