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

C33H37N5O7S2 — CID 99657394

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

ethyl 2-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 99657394) has the molecular formula C33H37N5O7S2 and a molecular weight of 679.82 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 99657394
• Molecular Formula: C33H37N5O7S2
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.21
• IUPAC Name: ethyl 2-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-c2ccccc2OC)sc2c1CCCC2
• InChI: InChI=1S/C33H37N5O7S2/c1-6-45-32(41)28-21-11-7-10-14-26(21)47-31(28)35-29(39)19(2)46-33-37-36-27(38(33)22-12-8-9-13-23(22)42-3)18-34-30(40)20-15-16-24(43-4)25(17-20)44-5/h8-9,12-13,15-17,19H,6-7,10-11,14,18H2,1-5H3,(H,34,40)(H,35,39)/t19-/m1/s1
• InChIKey: IWJGMSWMBJJZNX-LJQANCHMSA-N
• XLogP: 5.46
• TPSA: 142.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 99657394) is ethyl 2-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-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-c2ccccc2OC)sc2c1CCCC2.

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

The InChIKey is IWJGMSWMBJJZNX-LJQANCHMSA-N. The full InChI is InChI=1S/C33H37N5O7S2/c1-6-45-32(41)28-21-11-7-10-14-26(21)47-31(28)35-29(39)19(2)46-33-37-36-27(38(33)22-12-8-9-13-23(22)42-3)18-34-30(40)20-15-16-24(43-4)25(17-20)44-5/h8-9,12-13,15-17,19H,6-7,10-11,14,18H2,1-5H3,(H,34,40)(H,35,39)/t19-/m1/s1.

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

ethyl 2-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 679.82 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 99657394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).