methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate

C29H39NO5S — CID 123823709

About methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate

methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate (PubChem CID 123823709) has the molecular formula C29H39NO5S and a molecular weight of 513.70 g/mol. Its IUPAC name is methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate
• PubChem CID: 123823709
• Molecular Formula: C29H39NO5S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.25
• IUPAC Name: methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC2CC2)cc1CC(CCC(=O)C1CCC(C)CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C29H39NO5S/c1-20-3-9-23(10-4-20)26(31)12-8-22(18-27(32)30-13-15-35-16-14-30)17-24-19-25(11-7-21-5-6-21)36-28(24)29(33)34-2/h19-23H,3-6,8-10,12-18H2,1-2H3
• InChIKey: ABVIHUSXRLTAQN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
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 methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate (CID 123823709) is methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate is COC(=O)c1sc(C#CC2CC2)cc1CC(CCC(=O)C1CCC(C)CC1)CC(=O)N1CCOCC1.

What is the InChIKey of methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate?

The InChIKey is ABVIHUSXRLTAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO5S/c1-20-3-9-23(10-4-20)26(31)12-8-22(18-27(32)30-13-15-35-16-14-30)17-24-19-25(11-7-21-5-6-21)36-28(24)29(33)34-2/h19-23H,3-6,8-10,12-18H2,1-2H3.

What are the key properties of methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate?

methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate has a molecular weight of 513.70 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(2-cyclopropylethynyl)-3-[5-(4-methylcyclohexyl)-2-(2-morpholin-4-yl-2-oxoethyl)-5-oxopentyl]thiophene-2-carboxylate is sourced from PubChem (CID 123823709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).