N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H25Cl3N4O3S — CID 19319500

About N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319500) has the molecular formula C31H25Cl3N4O3S and a molecular weight of 639.99 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319500
• Molecular Formula: C31H25Cl3N4O3S
• Molecular Weight: 639.99 g/mol
• Exact Mass: 638.07
• IUPAC Name: N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C31H25Cl3N4O3S/c1-2-27(31(41)38-28-15-14-20(32)18-35-28)42-22-11-6-10-21(16-22)36-30(40)26(17-23-24(33)12-7-13-25(23)34)37-29(39)19-8-4-3-5-9-19/h3-18,27H,2H2,1H3,(H,36,40)(H,37,39)(H,35,38,41)/b26-17+
• InChIKey: RHYULOAKVZDCNU-YZSQISJMSA-N
• XLogP: 7.96
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.99
LogP ≤ 5	7.96
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-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19319500) is N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)cn1.

What is the InChIKey of N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RHYULOAKVZDCNU-YZSQISJMSA-N. The full InChI is InChI=1S/C31H25Cl3N4O3S/c1-2-27(31(41)38-28-15-14-20(32)18-35-28)42-22-11-6-10-21(16-22)36-30(40)26(17-23-24(33)12-7-13-25(23)34)37-29(39)19-8-4-3-5-9-19/h3-18,27H,2H2,1H3,(H,36,40)(H,37,39)(H,35,38,41)/b26-17+.

What are the key properties of N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 639.99 g/mol, XLogP of 7.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).