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

C21H29NO3S — CID 11610492

IUPAC5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC(C)C#Cc1cc(N(C(=O)C2CCC(C)CC2)C(C)C)c(C(=O)O)s1
InChIInChI=1S/C21H29NO3S/c1-13(2)6-11-17-12-18(19(26-17)21(24)25)22(14(3)4)20(23)16-9-7-15(5)8-10-16/h12-16H,7-10H2,1-5H3,(H,24,25)
InChIKeyWBMKPKBOOXKYSQ-UHFFFAOYSA-N
MW375.53 g/mol
LogP5.02
Rot. Bonds4

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

5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (PubChem CID 11610492) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
PubChem CID11610492
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC(C)C#Cc1cc(N(C(=O)C2CCC(C)CC2)C(C)C)c(C(=O)O)s1
InChIInChI=1S/C21H29NO3S/c1-13(2)6-11-17-12-18(19(26-17)21(24)25)22(14(3)4)20(23)16-9-7-15(5)8-10-16/h12-16H,7-10H2,1-5H3,(H,24,25)
InChIKeyWBMKPKBOOXKYSQ-UHFFFAOYSA-N
XLogP5.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

3-{isopropyl[(Trans-4-Methylcyclohexyl)carbonyl]amino}-5-Phenylthiophene-2-Carboxylic Acid
CID 503536
VX-222
CID 24798764
5-(3,3-Dimethylbut-1-Yn-1-Yl)-3-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}thiophene-2-Carboxylic Acid
CID 11653976
5-(3,3-Dimethylbut-1-Yn-1-Yl)-3-{2,2-Dimethyl-1-[(Trans-4-Methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-Carboxylic Acid
CID 53329477
3-(Isopropyl(4-Methylbenzoyl)Amino)-5-Phenylthiophene-2-Carboxylic Acid
CID 503535
3-[(2r)-2-Cyclohexyl-5-Oxopyrrolidin-1-Yl]-5-Phenylthiophene-2-Carboxylic Acid
CID 77620546
3-[(4-Hydroxy-cyclohexyl)-(4-methyl-cyclohexanecarbonyl)-amino]-5-phenyl-thiophene-2-carboxylic acid
CID 10455984
VCH-916 free acid(1200133-34-1 free base)
CID 11963194
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 24988613
5-(5-Hydroxy-3,3-dimethyl-pent-1-ynyl)-3-{(4-methyl-cyclohexanecarbonyl)-[4-(tetrahydro-furan-3-yloxy)-cyclohexyl]-amino}-thiophene-2-carboxylic acid
CID 50905947
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxolan-3-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 50906148
5-(3,3-Dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 50906797

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (CID 11610492) is 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is CC(C)C#Cc1cc(N(C(=O)C2CCC(C)CC2)C(C)C)c(C(=O)O)s1.
What is the InChIKey of 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The InChIKey is WBMKPKBOOXKYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-13(2)6-11-17-12-18(19(26-17)21(24)25)22(14(3)4)20(23)16-9-7-15(5)8-10-16/h12-16H,7-10H2,1-5H3,(H,24,25).
What are the key properties of 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid has a molecular weight of 375.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 11610492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).