5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid

C27H35N3O4S — CID 58113889

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid (PubChem CID 58113889) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 58113889
• Molecular Formula: C27H35N3O4S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.23
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)CCOc2cncnc2)CC1
• InChI: InChI=1S/C27H35N3O4S/c1-18-6-8-20(9-7-18)25(31)30(19(2)11-13-34-21-15-28-17-29-16-21)23-14-22(10-12-27(3,4)5)35-24(23)26(32)33/h14-20H,6-9,11,13H2,1-5H3,(H,32,33)/t18?,19-,20?/m0/s1
• InChIKey: TYLGPEMALSWBSR-GPJFCIFZSA-N
• XLogP: 5.65
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid (CID 58113889) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@@H](C)CCOc2cncnc2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is TYLGPEMALSWBSR-GPJFCIFZSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-18-6-8-20(9-7-18)25(31)30(19(2)11-13-34-21-15-28-17-29-16-21)23-14-22(10-12-27(3,4)5)35-24(23)26(32)33/h14-20H,6-9,11,13H2,1-5H3,(H,32,33)/t18?,19-,20?/m0/s1.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 497.66 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-pyrimidin-5-yloxybutan-2-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58113889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).