N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C31H28N4O3S — CID 22189013

About N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22189013) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22189013
• Molecular Formula: C31H28N4O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.19
• IUPAC Name: N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)c(C)c1
• InChI: InChI=1S/C31H28N4O3S/c1-21-10-15-27(22(2)17-21)34-29(36)20-39-26-13-11-25(12-14-26)33-31(38)28(18-23-7-6-16-32-19-23)35-30(37)24-8-4-3-5-9-24/h3-19H,20H2,1-2H3,(H,33,38)(H,34,36)(H,35,37)/b28-18-
• InChIKey: BJIVAQWBMCPGJE-VEILYXNESA-N
• XLogP: 5.84
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22189013) is N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)c(C)c1.

What is the InChIKey of N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is BJIVAQWBMCPGJE-VEILYXNESA-N. The full InChI is InChI=1S/C31H28N4O3S/c1-21-10-15-27(22(2)17-21)34-29(36)20-39-26-13-11-25(12-14-26)33-31(38)28(18-23-7-6-16-32-19-23)35-30(37)24-8-4-3-5-9-24/h3-19H,20H2,1-2H3,(H,33,38)(H,34,36)(H,35,37)/b28-18-.

What are the key properties of N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 536.66 g/mol, XLogP of 5.84, 9 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-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).