N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H30N4O6S — CID 19309388

About N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309388) has the molecular formula C33H30N4O6S and a molecular weight of 610.69 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309388
• Molecular Formula: C33H30N4O6S
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.19
• IUPAC Name: N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)c1
• InChI: InChI=1S/C33H30N4O6S/c1-21-15-16-26(37(41)42)20-29(21)35-31(38)22(2)44-28-14-8-12-25(19-28)34-33(40)30(18-23-9-7-13-27(17-23)43-3)36-32(39)24-10-5-4-6-11-24/h4-20,22H,1-3H3,(H,34,40)(H,35,38)(H,36,39)/b30-18-
• InChIKey: CMGMOVWXUKKYAS-YKQZZPSBSA-N
• XLogP: 6.44
• TPSA: 139.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19309388) is N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)c1.

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

The InChIKey is CMGMOVWXUKKYAS-YKQZZPSBSA-N. The full InChI is InChI=1S/C33H30N4O6S/c1-21-15-16-26(37(41)42)20-29(21)35-31(38)22(2)44-28-14-8-12-25(19-28)34-33(40)30(18-23-9-7-13-27(17-23)43-3)36-32(39)24-10-5-4-6-11-24/h4-20,22H,1-3H3,(H,34,40)(H,35,38)(H,36,39)/b30-18-.

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

N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 610.69 g/mol, XLogP of 6.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).