methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate

C31H36N2O5S — CID 71124446

About methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate

methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate (PubChem CID 71124446) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate
• PubChem CID: 71124446
• Molecular Formula: C31H36N2O5S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.23
• IUPAC Name: methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate
• SMILES: CCOCCN(C(=O)C1CCC(C)CC1)c1cc(C2=CCC(c3cc4ncccc4o3)C=C2)sc1C(=O)OC
• InChI: InChI=1S/C31H36N2O5S/c1-4-37-17-16-33(30(34)23-9-7-20(2)8-10-23)25-19-28(39-29(25)31(35)36-3)22-13-11-21(12-14-22)27-18-24-26(38-27)6-5-15-32-24/h5-6,11,13-15,18-21,23H,4,7-10,12,16-17H2,1-3H3
• InChIKey: HYJQRYVVBIYFCP-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate?

The IUPAC name of methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate (CID 71124446) is methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate is CCOCCN(C(=O)C1CCC(C)CC1)c1cc(C2=CCC(c3cc4ncccc4o3)C=C2)sc1C(=O)OC.

What is the InChIKey of methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate?

The InChIKey is HYJQRYVVBIYFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-4-37-17-16-33(30(34)23-9-7-20(2)8-10-23)25-19-28(39-29(25)31(35)36-3)22-13-11-21(12-14-22)27-18-24-26(38-27)6-5-15-32-24/h5-6,11,13-15,18-21,23H,4,7-10,12,16-17H2,1-3H3.

What are the key properties of methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate?

methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate has a molecular weight of 548.71 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-ethoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 71124446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).