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

C29H27F2N3O4S2 — CID 4121607

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

ethyl 2-[[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4121607) has the molecular formula C29H27F2N3O4S2 and a molecular weight of 583.68 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[2-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4121607
• Molecular Formula: C29H27F2N3O4S2
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.14
• IUPAC Name: ethyl 2-[[2-[1-[2-[(2,6-difluorobenzoyl)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)c3c(F)cccc3F)c3ccccc23)sc2c1CCC2
• InChI: InChI=1S/C29H27F2N3O4S2/c1-2-38-29(37)25-18-8-5-12-22(18)40-28(25)33-24(35)16-39-23-15-34(21-11-4-3-7-17(21)23)14-13-32-27(36)26-19(30)9-6-10-20(26)31/h3-4,6-7,9-11,15H,2,5,8,12-14,16H2,1H3,(H,32,36)(H,33,35)
• InChIKey: JHQIJTQXZHIJLU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-[2-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4121607) is ethyl 2-[[2-[1-[2-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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)c3c(F)cccc3F)c3ccccc23)sc2c1CCC2.

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

The InChIKey is JHQIJTQXZHIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O4S2/c1-2-38-29(37)25-18-8-5-12-22(18)40-28(25)33-24(35)16-39-23-15-34(21-11-4-3-7-17(21)23)14-13-32-27(36)26-19(30)9-6-10-20(26)31/h3-4,6-7,9-11,15H,2,5,8,12-14,16H2,1H3,(H,32,36)(H,33,35).

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

ethyl 2-[[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 583.68 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[1-[2-[(2,6-difluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4121607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).