N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H30N4O5S — CID 19319741

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19319741) has the molecular formula C32H30N4O5S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19319741
• Molecular Formula: C32H30N4O5S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.19
• IUPAC Name: N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccccn3)c2)cc1OC
• InChI: InChI=1S/C32H30N4O5S/c1-21(30(37)36-29-14-7-8-17-33-29)42-25-13-9-12-24(20-25)34-32(39)26(35-31(38)23-10-5-4-6-11-23)18-22-15-16-27(40-2)28(19-22)41-3/h4-21H,1-3H3,(H,34,39)(H,35,38)(H,33,36,37)/b26-18+
• InChIKey: BMQPZKJNPNHODF-NLRVBDNBSA-N
• XLogP: 5.63
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19319741) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccccn3)c2)cc1OC.

What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is BMQPZKJNPNHODF-NLRVBDNBSA-N. The full InChI is InChI=1S/C32H30N4O5S/c1-21(30(37)36-29-14-7-8-17-33-29)42-25-13-9-12-24(20-25)34-32(39)26(35-31(38)23-10-5-4-6-11-23)18-22-15-16-27(40-2)28(19-22)41-3/h4-21H,1-3H3,(H,34,39)(H,35,38)(H,33,36,37)/b26-18+.

What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 582.68 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).