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

C27H32N6O6S2 — CID 4526786

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

ethyl 2-[[2-[[4-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4526786) has the molecular formula C27H32N6O6S2 and a molecular weight of 600.72 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-butyl-5-[[(4-nitrobenzoyl)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-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4526786
• Molecular Formula: C27H32N6O6S2
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.18
• IUPAC Name: ethyl 2-[[2-[[4-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCCn1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
• InChI: InChI=1S/C27H32N6O6S2/c1-3-5-14-32-21(15-28-24(35)17-10-12-18(13-11-17)33(37)38)30-31-27(32)40-16-22(34)29-25-23(26(36)39-4-2)19-8-6-7-9-20(19)41-25/h10-13H,3-9,14-16H2,1-2H3,(H,28,35)(H,29,34)
• InChIKey: ROHUWGBCXFEJCT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[4-butyl-5-[[(4-nitrobenzoyl)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-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4526786) is ethyl 2-[[2-[[4-butyl-5-[[(4-nitrobenzoyl)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-butyl-5-[[(4-nitrobenzoyl)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-butyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCn1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2.

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

The InChIKey is ROHUWGBCXFEJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O6S2/c1-3-5-14-32-21(15-28-24(35)17-10-12-18(13-11-17)33(37)38)30-31-27(32)40-16-22(34)29-25-23(26(36)39-4-2)19-8-6-7-9-20(19)41-25/h10-13H,3-9,14-16H2,1-2H3,(H,28,35)(H,29,34).

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

ethyl 2-[[2-[[4-butyl-5-[[(4-nitrobenzoyl)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 600.72 g/mol, XLogP of 4.76, 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-butyl-5-[[(4-nitrobenzoyl)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 4526786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).