methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H23N3O7S2 — CID 126128414

About methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126128414) has the molecular formula C24H23N3O7S2 and a molecular weight of 529.60 g/mol. Its IUPAC name is methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126128414
• Molecular Formula: C24H23N3O7S2
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.10
• IUPAC Name: methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C24H23N3O7S2/c1-34-24(29)22-19-9-5-6-10-20(19)35-23(22)25-21(28)15-26(16-11-13-17(14-12-16)27(30)31)36(32,33)18-7-3-2-4-8-18/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,25,28)
• InChIKey: ZCYMDHIJMLJWIL-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126128414) is methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)sc2c1CCCC2.

What is the InChIKey of methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ZCYMDHIJMLJWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7S2/c1-34-24(29)22-19-9-5-6-10-20(19)35-23(22)25-21(28)15-26(16-11-13-17(14-12-16)27(30)31)36(32,33)18-7-3-2-4-8-18/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,25,28).

What are the key properties of methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126128414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).