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

C30H30N6O7S2 — CID 3408204

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

ethyl 2-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3408204) has the molecular formula C30H30N6O7S2 and a molecular weight of 650.74 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-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-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3408204
• Molecular Formula: C30H30N6O7S2
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.16
• IUPAC Name: ethyl 2-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-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)cc3)n2-c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
• InChI: InChI=1S/C30H30N6O7S2/c1-3-43-29(39)26-22-6-4-5-7-23(22)45-28(26)32-25(37)17-44-30-34-33-24(35(30)19-10-12-20(13-11-19)36(40)41)16-31-27(38)18-8-14-21(42-2)15-9-18/h8-15H,3-7,16-17H2,1-2H3,(H,31,38)(H,32,37)
• InChIKey: NIGCWMYUXUFNDX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 167.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-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-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3408204) is ethyl 2-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-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-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-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-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-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)cc3)n2-c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2.

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

The InChIKey is NIGCWMYUXUFNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O7S2/c1-3-43-29(39)26-22-6-4-5-7-23(22)45-28(26)32-25(37)17-44-30-34-33-24(35(30)19-10-12-20(13-11-19)36(40)41)16-31-27(38)18-8-14-21(42-2)15-9-18/h8-15H,3-7,16-17H2,1-2H3,(H,31,38)(H,32,37).

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

ethyl 2-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 650.74 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3408204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).