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

C22H31NO3S — CID 11653976

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@@H](C)CC1
InChIInChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16+
InChIKeyQZGDCCMKSRXDDS-IYBDPMFKSA-N
MW389.56 g/mol
LogP5.41
Rot. Bonds4

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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (PubChem CID 11653976) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
PubChem CID11653976
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@@H](C)CC1
InChIInChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16+
InChIKeyQZGDCCMKSRXDDS-IYBDPMFKSA-N
XLogP5.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 55.41
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-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (CID 11653976) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is CC(C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@@H](C)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The InChIKey is QZGDCCMKSRXDDS-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16+.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid has a molecular weight of 389.56 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 11653976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).