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'}

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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).