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

C30H25ClN4O3S — CID 19312302

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

N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312302) has the molecular formula C30H25ClN4O3S and a molecular weight of 557.08 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312302
• Molecular Formula: C30H25ClN4O3S
• Molecular Weight: 557.08 g/mol
• Exact Mass: 556.13
• IUPAC Name: N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)c2)cc1Cl
• InChI: InChI=1S/C30H25ClN4O3S/c1-20-12-13-24(17-26(20)31)33-28(36)19-39-25-11-5-10-23(16-25)34-30(38)27(15-21-7-6-14-32-18-21)35-29(37)22-8-3-2-4-9-22/h2-18H,19H2,1H3,(H,33,36)(H,34,38)(H,35,37)/b27-15-
• InChIKey: YJSCVRADUVAVFB-DICXZTSXSA-N
• XLogP: 6.18
• 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	557.08
LogP ≤ 5	6.18
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-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19312302) is N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)c2)cc1Cl.

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

The InChIKey is YJSCVRADUVAVFB-DICXZTSXSA-N. The full InChI is InChI=1S/C30H25ClN4O3S/c1-20-12-13-24(17-26(20)31)33-28(36)19-39-25-11-5-10-23(16-25)34-30(38)27(15-21-7-6-14-32-18-21)35-29(37)22-8-3-2-4-9-22/h2-18H,19H2,1H3,(H,33,36)(H,34,38)(H,35,37)/b27-15-.

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

N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 557.08 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).