[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate

C34H29N3O5S — CID 23744484

About [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate

[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate (PubChem CID 23744484) has the molecular formula C34H29N3O5S and a molecular weight of 591.69 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
• PubChem CID: 23744484
• Molecular Formula: C34H29N3O5S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.18
• IUPAC Name: [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
• SMILES: COC(=O)c1c(NC(=O)COC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C34H29N3O5S/c1-20-13-15-24-27(17-20)43-32(29(24)34(40)41-2)37-28(38)19-42-33(39)23-14-16-25-26(18-23)36-31(22-11-7-4-8-12-22)30(35-25)21-9-5-3-6-10-21/h3-12,14,16,18,20H,13,15,17,19H2,1-2H3,(H,37,38)
• InChIKey: PSQTZEUXAWWYNI-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate?

The IUPAC name of [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate (CID 23744484) is [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate.

What is the SMILES notation for [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate?

The canonical SMILES for [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)sc2c1CCC(C)C2.

What is the InChIKey of [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate?

The InChIKey is PSQTZEUXAWWYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O5S/c1-20-13-15-24-27(17-20)43-32(29(24)34(40)41-2)37-28(38)19-42-33(39)23-14-16-25-26(18-23)36-31(22-11-7-4-8-12-22)30(35-25)21-9-5-3-6-10-21/h3-12,14,16,18,20H,13,15,17,19H2,1-2H3,(H,37,38).

What are the key properties of [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate?

[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate has a molecular weight of 591.69 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate is sourced from PubChem (CID 23744484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).