ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C31H33N5O5S2 — CID 98229738

About ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 98229738) has the molecular formula C31H33N5O5S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 98229738
• Molecular Formula: C31H33N5O5S2
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.19
• IUPAC Name: ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(CNC(=O)COc3ccccc3)n2-c2cccc(C)c2)sc2c1CCC2
• InChI: InChI=1S/C31H33N5O5S2/c1-4-40-30(39)27-23-14-9-15-24(23)43-29(27)33-28(38)20(3)42-31-35-34-25(36(31)21-11-8-10-19(2)16-21)17-32-26(37)18-41-22-12-6-5-7-13-22/h5-8,10-13,16,20H,4,9,14-15,17-18H2,1-3H3,(H,32,37)(H,33,38)/t20-/m0/s1
• InChIKey: DFLRPUPUQVPCCL-FQEVSTJZSA-N
• XLogP: 5.12
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 98229738) is ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(CNC(=O)COc3ccccc3)n2-c2cccc(C)c2)sc2c1CCC2.

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

The InChIKey is DFLRPUPUQVPCCL-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33N5O5S2/c1-4-40-30(39)27-23-14-9-15-24(23)43-29(27)33-28(38)20(3)42-31-35-34-25(36(31)21-11-8-10-19(2)16-21)17-32-26(37)18-41-22-12-6-5-7-13-22/h5-8,10-13,16,20H,4,9,14-15,17-18H2,1-3H3,(H,32,37)(H,33,38)/t20-/m0/s1.

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

ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-2-[[4-(3-methylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 98229738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).