ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid

C27H40N2O5S — CID 159114006

IUPACethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid
SMILESCCO.[H]/N=C1\CC=C(c2cc(N(C(=O)C3CCC(C)CC3)C3CCC(O)CC3)c(C(=O)O)s2)CC1
InChIInChI=1S/C25H34N2O4S.C2H6O/c1-15-2-4-17(5-3-15)24(29)27(19-10-12-20(28)13-11-19)21-14-22(32-23(21)25(30)31)16-6-8-18(26)9-7-16;1-2-3/h6,14-15,17,19-20,26,28H,2-5,7-13H2,1H3,(H,30,31);3H,2H2,1H3/b26-18+;
InChIKeyKEVVLQNFODHVPT-DEGQLRSHSA-N
MW504.69 g/mol
LogP5.49
Rot. Bonds5

About ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid

ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid (PubChem CID 159114006) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Nameethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid
PubChem CID159114006
Molecular FormulaC27H40N2O5S
Molecular Weight504.69 g/mol
Exact Mass504.27
IUPAC Nameethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid
SMILESCCO.[H]/N=C1\CC=C(c2cc(N(C(=O)C3CCC(C)CC3)C3CCC(O)CC3)c(C(=O)O)s2)CC1
InChIInChI=1S/C25H34N2O4S.C2H6O/c1-15-2-4-17(5-3-15)24(29)27(19-10-12-20(28)13-11-19)21-14-22(32-23(21)25(30)31)16-6-8-18(26)9-7-16;1-2-3/h6,14-15,17,19-20,26,28H,2-5,7-13H2,1H3,(H,30,31);3H,2H2,1H3/b26-18+;
InChIKeyKEVVLQNFODHVPT-DEGQLRSHSA-N
XLogP5.49
TPSA121.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid
CID 11963274
5-(cyclohexen-1-yl)-3-[(4-iminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324597
5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride
CID 71205462
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
CID 67985999
5-(cyclohexen-1-yl)-3-[[4-(ethoxyamino)cyclohex-3-en-1-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 91555265
5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 134423977
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 173129555
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
CID 56837810
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399

Frequently Asked Questions

What is the IUPAC name of ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid (CID 159114006) is ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid is CCO.[H]/N=C1\CC=C(c2cc(N(C(=O)C3CCC(C)CC3)C3CCC(O)CC3)c(C(=O)O)s2)CC1.
What is the InChIKey of ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid?
The InChIKey is KEVVLQNFODHVPT-DEGQLRSHSA-N. The full InChI is InChI=1S/C25H34N2O4S.C2H6O/c1-15-2-4-17(5-3-15)24(29)27(19-10-12-20(28)13-11-19)21-14-22(32-23(21)25(30)31)16-6-8-18(26)9-7-16;1-2-3/h6,14-15,17,19-20,26,28H,2-5,7-13H2,1H3,(H,30,31);3H,2H2,1H3/b26-18+;.
What are the key properties of ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid?
ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid has a molecular weight of 504.69 g/mol, XLogP of 5.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 159114006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).