ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C29H30N2O4S — CID 4500489

About ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4500489) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4500489
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2oc3cc(C)c(C)cc3c2C)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C29H30N2O4S/c1-5-34-29(33)25-21-11-12-31(15-20-9-7-6-8-10-20)16-24(21)36-28(25)30-27(32)26-19(4)22-13-17(2)18(3)14-23(22)35-26/h6-10,13-14H,5,11-12,15-16H2,1-4H3,(H,30,32)
• InChIKey: SFXJIBAYSIFYFW-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4500489) is ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2oc3cc(C)c(C)cc3c2C)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is SFXJIBAYSIFYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-5-34-29(33)25-21-11-12-31(15-20-9-7-6-8-10-20)16-24(21)36-28(25)30-27(32)26-19(4)22-13-17(2)18(3)14-23(22)35-26/h6-10,13-14H,5,11-12,15-16H2,1-4H3,(H,30,32).

What are the key properties of ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4500489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).