2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate

C26H24N4O8S — CID 18883905

About 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate

2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate (PubChem CID 18883905) has the molecular formula C26H24N4O8S and a molecular weight of 552.57 g/mol. Its IUPAC name is 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate.

Molecular Properties

• Compound Name: 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate
• PubChem CID: 18883905
• Molecular Formula: C26H24N4O8S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.13
• IUPAC Name: 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate
• SMILES: CC1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(=O)NCCOC(=O)c2ccccc2[N+](=O)[O-])C1
• InChI: InChI=1S/C26H24N4O8S/c1-15-10-11-18-21(14-15)39-25(28-23(31)16-6-2-4-8-19(16)29(34)35)22(18)24(32)27-12-13-38-26(33)17-7-3-5-9-20(17)30(36)37/h2-9,15H,10-14H2,1H3,(H,27,32)(H,28,31)
• InChIKey: ZXMBQLNFFWKVQM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 170.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate?

The IUPAC name of 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate (CID 18883905) is 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate.

What is the SMILES notation for 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate?

The canonical SMILES for 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate is CC1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(=O)NCCOC(=O)c2ccccc2[N+](=O)[O-])C1.

What is the InChIKey of 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate?

The InChIKey is ZXMBQLNFFWKVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O8S/c1-15-10-11-18-21(14-15)39-25(28-23(31)16-6-2-4-8-19(16)29(34)35)22(18)24(32)27-12-13-38-26(33)17-7-3-5-9-20(17)30(36)37/h2-9,15H,10-14H2,1H3,(H,27,32)(H,28,31).

What are the key properties of 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate?

2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate has a molecular weight of 552.57 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl 2-nitrobenzoate is sourced from PubChem (CID 18883905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).