ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C31H33N3O5S2 — CID 4282427

About ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4282427) has the molecular formula C31H33N3O5S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4282427
• Molecular Formula: C31H33N3O5S2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.19
• IUPAC Name: ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccc(OCC)cc3)c3ccccc23)sc2c1CCC2
• InChI: InChI=1S/C31H33N3O5S2/c1-3-38-21-14-12-20(13-15-21)29(36)32-16-17-34-18-26(22-8-5-6-10-24(22)34)40-19-27(35)33-30-28(31(37)39-4-2)23-9-7-11-25(23)41-30/h5-6,8,10,12-15,18H,3-4,7,9,11,16-17,19H2,1-2H3,(H,32,36)(H,33,35)
• InChIKey: NUHSOKNSOOHIHL-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• 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-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4282427) is ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccc(OCC)cc3)c3ccccc23)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is NUHSOKNSOOHIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S2/c1-3-38-21-14-12-20(13-15-21)29(36)32-16-17-34-18-26(22-8-5-6-10-24(22)34)40-19-27(35)33-30-28(31(37)39-4-2)23-9-7-11-25(23)41-30/h5-6,8,10,12-15,18H,3-4,7,9,11,16-17,19H2,1-2H3,(H,32,36)(H,33,35).

What are the key properties of ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 591.76 g/mol, XLogP of 5.93, 12 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-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4282427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).