ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C30H30FN5O4S2 — CID 4171192

About ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4171192) has the molecular formula C30H30FN5O4S2 and a molecular weight of 607.73 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4171192
• Molecular Formula: C30H30FN5O4S2
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.17
• IUPAC Name: ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2CCc2ccccc2)sc2c1CCC2
• InChI: InChI=1S/C30H30FN5O4S2/c1-2-40-29(39)26-22-12-7-13-23(22)42-28(26)33-25(37)18-41-30-35-34-24(36(30)15-14-19-8-4-3-5-9-19)17-32-27(38)20-10-6-11-21(31)16-20/h3-6,8-11,16H,2,7,12-15,17-18H2,1H3,(H,32,38)(H,33,37)
• InChIKey: ZZHLCFSZLBUKOP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4171192) is ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2CCc2ccccc2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is ZZHLCFSZLBUKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4S2/c1-2-40-29(39)26-22-12-7-13-23(22)42-28(26)33-25(37)18-41-30-35-34-24(36(30)15-14-19-8-4-3-5-9-19)17-32-27(38)20-10-6-11-21(31)16-20/h3-6,8-11,16H,2,7,12-15,17-18H2,1H3,(H,32,38)(H,33,37).

What are the key properties of ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 607.73 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4171192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).