N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C34H34N4O6S — CID 19321218

About N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19321218) has the molecular formula C34H34N4O6S and a molecular weight of 626.74 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19321218
• Molecular Formula: C34H34N4O6S
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.22
• IUPAC Name: N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C34H34N4O6S/c1-5-31(34(41)36-24-14-16-35-17-15-24)45-26-13-9-12-25(20-26)37-33(40)27(38-32(39)22-10-7-6-8-11-22)18-23-19-29(43-3)30(44-4)21-28(23)42-2/h6-21,31H,5H2,1-4H3,(H,37,40)(H,38,39)(H,35,36,41)/b27-18+
• InChIKey: JPEIXJHGQWPOKX-OVVQPSECSA-N
• XLogP: 6.03
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19321218) is N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccncc1.

What is the InChIKey of N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is JPEIXJHGQWPOKX-OVVQPSECSA-N. The full InChI is InChI=1S/C34H34N4O6S/c1-5-31(34(41)36-24-14-16-35-17-15-24)45-26-13-9-12-25(20-26)37-33(40)27(38-32(39)22-10-7-6-8-11-22)18-23-19-29(43-3)30(44-4)21-28(23)42-2/h6-21,31H,5H2,1-4H3,(H,37,40)(H,38,39)(H,35,36,41)/b27-18+.

What are the key properties of N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 626.74 g/mol, XLogP of 6.03, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[3-[1-oxo-1-(pyridin-4-ylamino)butan-2-yl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).