N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H32N4O7S — CID 19315580

About N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315580) has the molecular formula C34H32N4O7S and a molecular weight of 640.72 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315580
• Molecular Formula: C34H32N4O7S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.20
• IUPAC Name: N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1S/C34H32N4O7S/c1-4-31(34(42)36-28-19-25(38(43)44)15-13-21(28)2)46-27-12-8-11-24(18-27)35-33(41)29(37-32(40)22-9-6-5-7-10-22)17-23-14-16-26(39)20-30(23)45-3/h5-20,31,39H,4H2,1-3H3,(H,35,41)(H,36,42)(H,37,40)/b29-17+
• InChIKey: IWVOWMNMVYBIAS-STBIYBPSSA-N
• XLogP: 6.54
• TPSA: 159.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315580) is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1C.

What is the InChIKey of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IWVOWMNMVYBIAS-STBIYBPSSA-N. The full InChI is InChI=1S/C34H32N4O7S/c1-4-31(34(42)36-28-19-25(38(43)44)15-13-21(28)2)46-27-12-8-11-24(18-27)35-33(41)29(37-32(40)22-9-6-5-7-10-22)17-23-14-16-26(39)20-30(23)45-3/h5-20,31,39H,4H2,1-3H3,(H,35,41)(H,36,42)(H,37,40)/b29-17+.

What are the key properties of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 640.72 g/mol, XLogP of 6.54, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).