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

C30H28F3N3O4S2 — CID 4656820

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

ethyl 2-[[2-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4656820) has the molecular formula C30H28F3N3O4S2 and a molecular weight of 615.70 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[2-[[3-(trifluoromethyl)benzoyl]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-[[3-(trifluoromethyl)benzoyl]amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4656820
• Molecular Formula: C30H28F3N3O4S2
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.15
• IUPAC Name: ethyl 2-[[2-[1-[2-[[3-(trifluoromethyl)benzoyl]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)c3cccc(C(F)(F)F)c3)c3ccccc23)sc2c1CCC2
• InChI: InChI=1S/C30H28F3N3O4S2/c1-2-40-29(39)26-21-10-6-12-23(21)42-28(26)35-25(37)17-41-24-16-36(22-11-4-3-9-20(22)24)14-13-34-27(38)18-7-5-8-19(15-18)30(31,32)33/h3-5,7-9,11,15-16H,2,6,10,12-14,17H2,1H3,(H,34,38)(H,35,37)
• InChIKey: VZFHMVUSZZFXLL-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-[2-[[3-(trifluoromethyl)benzoyl]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-[[3-(trifluoromethyl)benzoyl]amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4656820) is ethyl 2-[[2-[1-[2-[[3-(trifluoromethyl)benzoyl]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-[[3-(trifluoromethyl)benzoyl]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-[[3-(trifluoromethyl)benzoyl]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)c3cccc(C(F)(F)F)c3)c3ccccc23)sc2c1CCC2.

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

The InChIKey is VZFHMVUSZZFXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4S2/c1-2-40-29(39)26-21-10-6-12-23(21)42-28(26)35-25(37)17-41-24-16-36(22-11-4-3-9-20(22)24)14-13-34-27(38)18-7-5-8-19(15-18)30(31,32)33/h3-5,7-9,11,15-16H,2,6,10,12-14,17H2,1H3,(H,34,38)(H,35,37).

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

ethyl 2-[[2-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 615.70 g/mol, XLogP of 6.55, 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-[[3-(trifluoromethyl)benzoyl]amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4656820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).