N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H30N4O7S — CID 21385504

About N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385504) has the molecular formula C33H30N4O7S and a molecular weight of 626.69 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21385504
• Molecular Formula: C33H30N4O7S
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.18
• IUPAC Name: N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)c1OC
• InChI: InChI=1S/C33H30N4O7S/c1-21-18-25(37(41)42)14-17-27(21)35-30(38)20-45-26-15-12-24(13-16-26)34-33(40)28(36-32(39)22-8-5-4-6-9-22)19-23-10-7-11-29(43-2)31(23)44-3/h4-19H,20H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/b28-19-
• InChIKey: YRIDHOKMMVNGCM-USHMODERSA-N
• XLogP: 6.06
• TPSA: 148.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
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-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21385504) is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)c1OC.

What is the InChIKey of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YRIDHOKMMVNGCM-USHMODERSA-N. The full InChI is InChI=1S/C33H30N4O7S/c1-21-18-25(37(41)42)14-17-27(21)35-30(38)20-45-26-15-12-24(13-16-26)34-33(40)28(36-32(39)22-8-5-4-6-9-22)19-23-10-7-11-29(43-2)31(23)44-3/h4-19H,20H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/b28-19-.

What are the key properties of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 626.69 g/mol, XLogP of 6.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).