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

C32H28IN3O5S — CID 21385712

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

N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385712) has the molecular formula C32H28IN3O5S and a molecular weight of 693.56 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21385712
• Molecular Formula: C32H28IN3O5S
• Molecular Weight: 693.56 g/mol
• Exact Mass: 693.08
• IUPAC Name: N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(I)cc3)cc2)c(OC)c1
• InChI: InChI=1S/C32H28IN3O5S/c1-40-26-15-8-22(29(19-26)41-2)18-28(36-31(38)21-6-4-3-5-7-21)32(39)35-25-13-16-27(17-14-25)42-20-30(37)34-24-11-9-23(33)10-12-24/h3-19H,20H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b28-18-
• InChIKey: KIBWVVGBJLODSJ-VEILYXNESA-N
• XLogP: 6.45
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.56
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21385712) is N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(I)cc3)cc2)c(OC)c1.

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

The InChIKey is KIBWVVGBJLODSJ-VEILYXNESA-N. The full InChI is InChI=1S/C32H28IN3O5S/c1-40-26-15-8-22(29(19-26)41-2)18-28(36-31(38)21-6-4-3-5-7-21)32(39)35-25-13-16-27(17-14-25)42-20-30(37)34-24-11-9-23(33)10-12-24/h3-19H,20H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b28-18-.

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

N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 693.56 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).