ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H35N5O5S2 — CID 98229726

About ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98229726) has the molecular formula C32H35N5O5S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 98229726
• Molecular Formula: C32H35N5O5S2
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.21
• IUPAC Name: ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(CNC(=O)COc3ccccc3)n2Cc2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C32H35N5O5S2/c1-3-41-31(40)28-24-16-10-11-17-25(24)44-30(28)34-29(39)21(2)43-32-36-35-26(37(32)19-22-12-6-4-7-13-22)18-33-27(38)20-42-23-14-8-5-9-15-23/h4-9,12-15,21H,3,10-11,16-20H2,1-2H3,(H,33,38)(H,34,39)/t21-/m0/s1
• InChIKey: GAZXQHFPSBGWOU-NRFANRHFSA-N
• XLogP: 5.26
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98229726) is ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(CNC(=O)COc3ccccc3)n2Cc2ccccc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is GAZXQHFPSBGWOU-NRFANRHFSA-N. The full InChI is InChI=1S/C32H35N5O5S2/c1-3-41-31(40)28-24-16-10-11-17-25(24)44-30(28)34-29(39)21(2)43-32-36-35-26(37(32)19-22-12-6-4-7-13-22)18-33-27(38)20-42-23-14-8-5-9-15-23/h4-9,12-15,21H,3,10-11,16-20H2,1-2H3,(H,33,38)(H,34,39)/t21-/m0/s1.

What are the key properties of ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 633.80 g/mol, XLogP of 5.26, 13 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-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98229726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).