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

C31H26IN3O4S — CID 22186940

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

N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22186940) has the molecular formula C31H26IN3O4S and a molecular weight of 663.54 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22186940
• Molecular Formula: C31H26IN3O4S
• Molecular Weight: 663.54 g/mol
• Exact Mass: 663.07
• IUPAC Name: N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(I)cc3)cc2)c1
• InChI: InChI=1S/C31H26IN3O4S/c1-39-26-9-5-6-21(18-26)19-28(35-30(37)22-7-3-2-4-8-22)31(38)34-25-14-16-27(17-15-25)40-20-29(36)33-24-12-10-23(32)11-13-24/h2-19H,20H2,1H3,(H,33,36)(H,34,38)(H,35,37)/b28-19-
• InChIKey: XHGJFGMKCZKQSN-USHMODERSA-N
• XLogP: 6.44
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.54
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22186940) is N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccc(I)cc3)cc2)c1.

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

The InChIKey is XHGJFGMKCZKQSN-USHMODERSA-N. The full InChI is InChI=1S/C31H26IN3O4S/c1-39-26-9-5-6-21(18-26)19-28(35-30(37)22-7-3-2-4-8-22)31(38)34-25-14-16-27(17-15-25)40-20-29(36)33-24-12-10-23(32)11-13-24/h2-19H,20H2,1H3,(H,33,36)(H,34,38)(H,35,37)/b28-19-.

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

N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 663.54 g/mol, XLogP of 6.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).