ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H33N3O5S2 — CID 4217910

About ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4217910) has the molecular formula C31H33N3O5S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4217910
• Molecular Formula: C31H33N3O5S2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.19
• IUPAC Name: ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccccc3OC)c3ccccc23)sc2c1CCCC2
• InChI: InChI=1S/C31H33N3O5S2/c1-3-39-31(37)28-22-12-6-9-15-25(22)41-30(28)33-27(35)19-40-26-18-34(23-13-7-4-10-20(23)26)17-16-32-29(36)21-11-5-8-14-24(21)38-2/h4-5,7-8,10-11,13-14,18H,3,6,9,12,15-17,19H2,1-2H3,(H,32,36)(H,33,35)
• InChIKey: HCWYAUKOPBHLOJ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4217910) is ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccccc3OC)c3ccccc23)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is HCWYAUKOPBHLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S2/c1-3-39-31(37)28-22-12-6-9-15-25(22)41-30(28)33-27(35)19-40-26-18-34(23-13-7-4-10-20(23)26)17-16-32-29(36)21-11-5-8-14-24(21)38-2/h4-5,7-8,10-11,13-14,18H,3,6,9,12,15-17,19H2,1-2H3,(H,32,36)(H,33,35).

What are the key properties of ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 591.76 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[1-[2-[(2-methoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4217910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).