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

C32H35N5O6S2 — CID 4125573

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

ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4125573) has the molecular formula C32H35N5O6S2 and a molecular weight of 649.80 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4125573
• Molecular Formula: C32H35N5O6S2
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.20
• IUPAC Name: ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2Cc2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C32H35N5O6S2/c1-4-43-31(40)28-22-12-8-9-13-25(22)45-30(28)34-27(38)19-44-32-36-35-26(37(32)18-20-10-6-5-7-11-20)17-33-29(39)21-14-15-23(41-2)24(16-21)42-3/h5-7,10-11,14-16H,4,8-9,12-13,17-19H2,1-3H3,(H,33,39)(H,34,38)
• InChIKey: KTAAMWKKCTUZKW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4125573) is ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2Cc2ccccc2)sc2c1CCCC2.

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

The InChIKey is KTAAMWKKCTUZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6S2/c1-4-43-31(40)28-22-12-8-9-13-25(22)45-30(28)34-27(38)19-44-32-36-35-26(37(32)18-20-10-6-5-7-11-20)17-33-29(39)21-14-15-23(41-2)24(16-21)42-3/h5-7,10-11,14-16H,4,8-9,12-13,17-19H2,1-3H3,(H,33,39)(H,34,38).

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

ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 649.80 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4125573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).