2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C51H40N10O10S3 — CID 90860664

About 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 90860664) has the molecular formula C51H40N10O10S3 and a molecular weight of 1049.14 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 90860664
• Molecular Formula: C51H40N10O10S3
• Molecular Weight: 1049.14 g/mol
• Exact Mass: 1048.21
• IUPAC Name: 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: O=C(OCCN(c1nc2ccccc2nc1Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1)c1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2
• InChI: InChI=1S/C51H40N10O10S3/c62-51(45-39-15-4-9-20-44(39)72-50(45)57-46-47(54-41-17-6-5-16-40(41)53-46)58-73(67,68)38-14-10-11-36(31-38)61(65)66)71-30-29-59(74(69,70)37-12-2-1-3-13-37)49-48(55-42-18-7-8-19-43(42)56-49)52-34-25-21-32(22-26-34)33-23-27-35(28-24-33)60(63)64/h1-3,5-8,10-14,16-19,21-28,31H,4,9,15,20,29-30H2,(H,52,55)(H,53,57)(H,54,58)
• InChIKey: OKYGLIXVELGNEC-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 271.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.14
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 90860664) is 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is O=C(OCCN(c1nc2ccccc2nc1Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1)c1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2.

What is the InChIKey of 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is OKYGLIXVELGNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N10O10S3/c62-51(45-39-15-4-9-20-44(39)72-50(45)57-46-47(54-41-17-6-5-16-40(41)53-46)58-73(67,68)38-14-10-11-36(31-38)61(65)66)71-30-29-59(74(69,70)37-12-2-1-3-13-37)49-48(55-42-18-7-8-19-43(42)56-49)52-34-25-21-32(22-26-34)33-23-27-35(28-24-33)60(63)64/h1-3,5-8,10-14,16-19,21-28,31H,4,9,15,20,29-30H2,(H,52,55)(H,53,57)(H,54,58).

What are the key properties of 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 1049.14 g/mol, XLogP of 10.34, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl-[3-[4-(4-nitrophenyl)anilino]quinoxalin-2-yl]amino]ethyl 2-[[3-[(3-nitrophenyl)sulfonylamino]quinoxalin-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 90860664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).