5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid

C23H33NO3S — CID 11997625

IUPAC5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
SMILESCCC(C)(C)C#Cc1cc(C(=O)O)c(N(C(=O)C2CCC(C)CC2)C(C)C)s1
InChIInChI=1S/C23H33NO3S/c1-7-23(5,6)13-12-18-14-19(22(26)27)21(28-18)24(15(2)3)20(25)17-10-8-16(4)9-11-17/h14-17H,7-11H2,1-6H3,(H,26,27)
InChIKeyGIXMPNXELCVRIN-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.80
Rot. Bonds5

About 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid

5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid (PubChem CID 11997625) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
PubChem CID11997625
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC Name5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
SMILESCCC(C)(C)C#Cc1cc(C(=O)O)c(N(C(=O)C2CCC(C)CC2)C(C)C)s1
InChIInChI=1S/C23H33NO3S/c1-7-23(5,6)13-12-18-14-19(22(26)27)21(28-18)24(15(2)3)20(25)17-10-8-16(4)9-11-17/h14-17H,7-11H2,1-6H3,(H,26,27)
InChIKeyGIXMPNXELCVRIN-UHFFFAOYSA-N
XLogP5.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid with MolForge

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Related Compounds

5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 11429593
5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 58869749
3-[[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56597708
2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid
CID 58869730
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
CID 58113889
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid
CID 123341177
5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 161454242
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 66849562
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 58113868
3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid
CID 163851260
5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56598286
3-[benzoyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[benzyl-(4-methylcyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]furan-3-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-(4-methylcyclohexyl)amino]thiophene-3-carboxylic acid
CID 160622368

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid (CID 11997625) is 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid is CCC(C)(C)C#Cc1cc(C(=O)O)c(N(C(=O)C2CCC(C)CC2)C(C)C)s1.
What is the InChIKey of 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The InChIKey is GIXMPNXELCVRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-7-23(5,6)13-12-18-14-19(22(26)27)21(28-18)24(15(2)3)20(25)17-10-8-16(4)9-11-17/h14-17H,7-11H2,1-6H3,(H,26,27).
What are the key properties of 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid has a molecular weight of 403.59 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 11997625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).