N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H28N4O5S — CID 16559640

About N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 16559640) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 16559640
• Molecular Formula: C27H28N4O5S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.18
• IUPAC Name: N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1cc([N+](=O)[O-])ccc1N1CCOCC1
• InChI: InChI=1S/C27H28N4O5S/c32-25(21-16-19(31(34)35)10-11-22(21)30-12-14-36-15-13-30)29-27-24(20-8-4-5-9-23(20)37-27)26(33)28-17-18-6-2-1-3-7-18/h1-3,6-7,10-11,16H,4-5,8-9,12-15,17H2,(H,28,33)(H,29,32)
• InChIKey: MVQWTGWIGHLREC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 16559640) is N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1cc([N+](=O)[O-])ccc1N1CCOCC1.

What is the InChIKey of N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is MVQWTGWIGHLREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c32-25(21-16-19(31(34)35)10-11-22(21)30-12-14-36-15-13-30)29-27-24(20-8-4-5-9-23(20)37-27)26(33)28-17-18-6-2-1-3-7-18/h1-3,6-7,10-11,16H,4-5,8-9,12-15,17H2,(H,28,33)(H,29,32).

What are the key properties of N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 16559640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).