5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

C30H38N2O4S2 — CID 50907400

About 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (PubChem CID 50907400) has the molecular formula C30H38N2O4S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
• PubChem CID: 50907400
• Molecular Formula: C30H38N2O4S2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.23
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C2CCC(Sc3cccc[n+]3O)CC2)CC1
• InChI: InChI=1S/C30H38N2O4S2/c1-20-8-10-21(11-9-20)28(33)32(25-19-24(16-17-30(2,3)4)38-27(25)29(34)35)22-12-14-23(15-13-22)37-26-7-5-6-18-31(26)36/h5-7,18-23H,8-15H2,1-4H3,(H-,34,35,36)
• InChIKey: MYIGNPZJOXMBGJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 84.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (CID 50907400) is 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])C2CCC(Sc3cccc[n+]3O)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?

The InChIKey is MYIGNPZJOXMBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4S2/c1-20-8-10-21(11-9-20)28(33)32(25-19-24(16-17-30(2,3)4)38-27(25)29(34)35)22-12-14-23(15-13-22)37-26-7-5-6-18-31(26)36/h5-7,18-23H,8-15H2,1-4H3,(H-,34,35,36).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?

5-(3,3-dimethylbut-1-ynyl)-3-[[4-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate has a molecular weight of 554.78 g/mol, XLogP of 5.30, 6 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-(1-hydroxypyridin-1-ium-2-yl)sulfanylcyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 50907400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).