3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid

C25H35NO4S — CID 56837810

IUPAC3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
SMILESCC(C)CC#Cc1cc(N(C(=O)C2CCC(C)CC2)C2CCC(O)CC2)c(C(=O)O)s1
InChIInChI=1S/C25H35NO4S/c1-16(2)5-4-6-21-15-22(23(31-21)25(29)30)26(19-11-13-20(27)14-12-19)24(28)18-9-7-17(3)8-10-18/h15-20,27H,5,7-14H2,1-3H3,(H,29,30)
InChIKeyUEYTTXACVXGPPP-UHFFFAOYSA-N
MW445.63 g/mol
LogP5.31
Rot. Bonds5

About 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid

3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 56837810) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
PubChem CID56837810
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
SMILESCC(C)CC#Cc1cc(N(C(=O)C2CCC(C)CC2)C2CCC(O)CC2)c(C(=O)O)s1
InChIInChI=1S/C25H35NO4S/c1-16(2)5-4-6-21-15-22(23(31-21)25(29)30)26(19-11-13-20(27)14-12-19)24(28)18-9-7-17(3)8-10-18/h15-20,27H,5,7-14H2,1-3H3,(H,29,30)
InChIKeyUEYTTXACVXGPPP-UHFFFAOYSA-N
XLogP5.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
butyl acetate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 71495949
3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
CID 70805108
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide
CID 71487429
3-[[4-[(2R)-2-aminopropanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56602643
5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 134423977
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 24988977
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 58355866
5-(3,3-dimethylbut-1-ynyl)-3-[[4-[(1-methoxy-1-oxo-1λ5-phosphinan-4-yl)amino]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917149
N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide
CID 90347519
5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917302

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid (CID 56837810) is 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid is CC(C)CC#Cc1cc(N(C(=O)C2CCC(C)CC2)C2CCC(O)CC2)c(C(=O)O)s1.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is UEYTTXACVXGPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-16(2)5-4-6-21-15-22(23(31-21)25(29)30)26(19-11-13-20(27)14-12-19)24(28)18-9-7-17(3)8-10-18/h15-20,27H,5,7-14H2,1-3H3,(H,29,30).
What are the key properties of 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid?
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 445.63 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 56837810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).