ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H34N2O9S — CID 4135225

About ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4135225) has the molecular formula C31H34N2O9S and a molecular weight of 610.69 g/mol. Its IUPAC name is ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4135225
• Molecular Formula: C31H34N2O9S
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.20
• IUPAC Name: ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C31H34N2O9S/c1-5-40-31(37)28-20-12-10-18(2)14-25(20)43-29(28)33-27(35)17-42-30(36)19-11-13-23(24(15-19)39-4)41-16-26(34)32-21-8-6-7-9-22(21)38-3/h6-9,11,13,15,18H,5,10,12,14,16-17H2,1-4H3,(H,32,34)(H,33,35)
• InChIKey: OZDANIUJKKIFRZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4135225) is ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is OZDANIUJKKIFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O9S/c1-5-40-31(37)28-20-12-10-18(2)14-25(20)43-29(28)33-27(35)17-42-30(36)19-11-13-23(24(15-19)39-4)41-16-26(34)32-21-8-6-7-9-22(21)38-3/h6-9,11,13,15,18H,5,10,12,14,16-17H2,1-4H3,(H,32,34)(H,33,35).

What are the key properties of ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 610.69 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4135225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).