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

C33H32N4O6S — CID 19715273

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

N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19715273) has the molecular formula C33H32N4O6S and a molecular weight of 612.71 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19715273
• Molecular Formula: C33H32N4O6S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.20
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccncc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C33H32N4O6S/c1-21(31(38)35-25-14-16-34-17-15-25)44-26-12-10-24(11-13-26)36-33(40)27(37-32(39)23-8-6-5-7-9-23)18-22-19-28(41-2)30(43-4)29(20-22)42-3/h5-21H,1-4H3,(H,36,40)(H,37,39)(H,34,35,38)/b27-18-
• InChIKey: UOEAWPLILSDCBF-IMRQLAEWSA-N
• XLogP: 5.64
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	5.64
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-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19715273) is N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccncc3)cc2)cc(OC)c1OC.

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

The InChIKey is UOEAWPLILSDCBF-IMRQLAEWSA-N. The full InChI is InChI=1S/C33H32N4O6S/c1-21(31(38)35-25-14-16-34-17-15-25)44-26-12-10-24(11-13-26)36-33(40)27(37-32(39)23-8-6-5-7-9-23)18-22-19-28(41-2)30(43-4)29(20-22)42-3/h5-21H,1-4H3,(H,36,40)(H,37,39)(H,34,35,38)/b27-18-.

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

N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 612.71 g/mol, XLogP of 5.64, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).