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

C23H31NO4S — CID 56837604

IUPAC5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCCC#Cc1cc(N(C(=O)C2CCC(C)CC2)C2CCC(O)CC2)c(C(=O)O)s1
InChIInChI=1S/C23H31NO4S/c1-3-4-5-19-14-20(21(29-19)23(27)28)24(17-10-12-18(25)13-11-17)22(26)16-8-6-15(2)7-9-16/h14-18,25H,3,6-13H2,1-2H3,(H,27,28)
InChIKeyMESYVDYBQOZJSK-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.67
Rot. Bonds4

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

5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 56837604) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID56837604
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCCC#Cc1cc(N(C(=O)C2CCC(C)CC2)C2CCC(O)CC2)c(C(=O)O)s1
InChIInChI=1S/C23H31NO4S/c1-3-4-5-19-14-20(21(29-19)23(27)28)24(17-10-12-18(25)13-11-17)22(26)16-8-6-15(2)7-9-16/h14-18,25H,3,6-13H2,1-2H3,(H,27,28)
InChIKeyMESYVDYBQOZJSK-UHFFFAOYSA-N
XLogP4.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
CID 56837810
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
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide
CID 71487429
3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
CID 70805108
5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 134423977
3-[[4-[(2R)-2-aminopropanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56602643
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-[(1-methoxy-1-oxo-1λ5-phosphinan-4-yl)amino]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917149
ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid
CID 159114006
5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917302
3-[[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56597708

Frequently Asked Questions

What is the IUPAC name of 5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 56837604) is 5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CCC#Cc1cc(N(C(=O)C2CCC(C)CC2)C2CCC(O)CC2)c(C(=O)O)s1.
What is the InChIKey of 5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is MESYVDYBQOZJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-3-4-5-19-14-20(21(29-19)23(27)28)24(17-10-12-18(25)13-11-17)22(26)16-8-6-15(2)7-9-16/h14-18,25H,3,6-13H2,1-2H3,(H,27,28).
What are the key properties of 5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 417.57 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 56837604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).