3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C25H34N2O5S — CID 56598684

About 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 56598684) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 56598684
• Molecular Formula: C25H34N2O5S
• Molecular Weight: 474.62 g/mol
• Exact Mass: 474.22
• IUPAC Name: 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: CC1COCCN1C(=O)CN(C(=O)C1CCCCC1)c1cc(C#CC(C)(C)C)sc1C(=O)O
• InChI: InChI=1S/C25H34N2O5S/c1-17-16-32-13-12-26(17)21(28)15-27(23(29)18-8-6-5-7-9-18)20-14-19(10-11-25(2,3)4)33-22(20)24(30)31/h14,17-18H,5-9,12-13,15-16H2,1-4H3,(H,30,31)
• InChIKey: NIQCFOXRPQKACH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 56598684) is 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC1COCCN1C(=O)CN(C(=O)C1CCCCC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.

What is the InChIKey of 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The InChIKey is NIQCFOXRPQKACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-17-16-32-13-12-26(17)21(28)15-27(23(29)18-8-6-5-7-9-18)20-14-19(10-11-25(2,3)4)33-22(20)24(30)31/h14,17-18H,5-9,12-13,15-16H2,1-4H3,(H,30,31).

What are the key properties of 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 474.62 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 56598684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).