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

C33H37N5O6S2 — CID 99657419

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

ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 99657419) has the molecular formula C33H37N5O6S2 and a molecular weight of 663.82 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 99657419
• Molecular Formula: C33H37N5O6S2
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.22
• IUPAC Name: ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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)c3ccc(OC)c(OC)c3)n2-c2cccc(C)c2)sc2c1CCCC2
• InChI: InChI=1S/C33H37N5O6S2/c1-6-44-32(41)28-23-12-7-8-13-26(23)46-31(28)35-29(39)20(3)45-33-37-36-27(38(33)22-11-9-10-19(2)16-22)18-34-30(40)21-14-15-24(42-4)25(17-21)43-5/h9-11,14-17,20H,6-8,12-13,18H2,1-5H3,(H,34,40)(H,35,39)/t20-/m0/s1
• InChIKey: HMTHKKDOJRCDLL-FQEVSTJZSA-N
• XLogP: 5.76
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 99657419) is ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-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)c3ccc(OC)c(OC)c3)n2-c2cccc(C)c2)sc2c1CCCC2.

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

The InChIKey is HMTHKKDOJRCDLL-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H37N5O6S2/c1-6-44-32(41)28-23-12-7-8-13-26(23)46-31(28)35-29(39)20(3)45-33-37-36-27(38(33)22-11-9-10-19(2)16-22)18-34-30(40)21-14-15-24(42-4)25(17-21)43-5/h9-11,14-17,20H,6-8,12-13,18H2,1-5H3,(H,34,40)(H,35,39)/t20-/m0/s1.

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

ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 663.82 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 99657419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).