3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid

C26H32N2O4S — CID 71080399

IUPAC3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(=NCO)CC2)CC1
InChIInChI=1S/C26H32N2O4S/c1-17-7-9-19(10-8-17)25(30)28(21-13-11-20(12-14-21)27-16-29)22-15-23(33-24(22)26(31)32)18-5-3-2-4-6-18/h2-6,15,17,19,21,29H,7-14,16H2,1H3,(H,31,32)/b27-20-
InChIKeyRFAXIKRCBJDFJB-OOAXWGSJSA-N
MW468.62 g/mol
LogP5.61
Rot. Bonds6

About 3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid

3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 71080399) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID71080399
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(=NCO)CC2)CC1
InChIInChI=1S/C26H32N2O4S/c1-17-7-9-19(10-8-17)25(30)28(21-13-11-20(12-14-21)27-16-29)22-15-23(33-24(22)26(31)32)18-5-3-2-4-6-18/h2-6,15,17,19,21,29H,7-14,16H2,1H3,(H,31,32)/b27-20-
InChIKeyRFAXIKRCBJDFJB-OOAXWGSJSA-N
XLogP5.61
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid (CID 71080399) is 3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CCC(=NCO)CC2)CC1.
What is the InChIKey of 3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is RFAXIKRCBJDFJB-OOAXWGSJSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-17-7-9-19(10-8-17)25(30)28(21-13-11-20(12-14-21)27-16-29)22-15-23(33-24(22)26(31)32)18-5-3-2-4-6-18/h2-6,15,17,19,21,29H,7-14,16H2,1H3,(H,31,32)/b27-20-.
What are the key properties of 3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 468.62 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 71080399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).