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

C30H34N2O5S — CID 71124718

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

methyl 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (PubChem CID 71124718) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is methyl 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
• PubChem CID: 71124718
• Molecular Formula: C30H34N2O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.22
• IUPAC Name: methyl 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
• SMILES: COCCN(C(=O)C1CCC(C)CC1)c1cc(C2=CCC(c3cc4ncccc4o3)C=C2)sc1C(=O)OC
• InChI: InChI=1S/C30H34N2O5S/c1-19-6-8-22(9-7-19)29(33)32(15-16-35-2)24-18-27(38-28(24)30(34)36-3)21-12-10-20(11-13-21)26-17-23-25(37-26)5-4-14-31-23/h4-5,10,12-14,17-20,22H,6-9,11,15-16H2,1-3H3
• InChIKey: FHZOELROKGOZOJ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (CID 71124718) is methyl 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

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

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

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

The InChIKey is FHZOELROKGOZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-19-6-8-22(9-7-19)29(33)32(15-16-35-2)24-18-27(38-28(24)30(34)36-3)21-12-10-20(11-13-21)26-17-23-25(37-26)5-4-14-31-23/h4-5,10,12-14,17-20,22H,6-9,11,15-16H2,1-3H3.

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

methyl 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-furo[3,2-b]pyridin-2-ylcyclohexa-1,5-dien-1-yl)-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 71124718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).