N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21383884) has the molecular formula C38H31ClFN3O5S and a molecular weight of 696.20 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	21383884
Molecular Formula	C38H31ClFN3O5S
Molecular Weight	696.20 g/mol
Exact Mass	695.17
IUPAC Name	N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1cc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3c(F)cccc3Cl)NC(=O)c3ccccc3)cc2)c2ccccc2)cc(OC)c1
InChI	InChI=1S/C38H31ClFN3O5S/c1-47-28-20-27(21-29(22-28)48-2)42-38(46)35(24-10-5-3-6-11-24)49-30-18-16-26(17-19-30)41-37(45)34(23-31-32(39)14-9-15-33(31)40)43-36(44)25-12-7-4-8-13-25/h3-23,35H,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b34-23-
InChIKey	VAYKOZKQJURCOO-XSVYLIDLSA-N
XLogP	8.38
TPSA	105.76 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.20
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21383884) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3c(F)cccc3Cl)NC(=O)c3ccccc3)cc2)c2ccccc2)cc(OC)c1.

What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is VAYKOZKQJURCOO-XSVYLIDLSA-N. The full InChI is InChI=1S/C38H31ClFN3O5S/c1-47-28-20-27(21-29(22-28)48-2)42-38(46)35(24-10-5-3-6-11-24)49-30-18-16-26(17-19-30)41-37(45)34(23-31-32(39)14-9-15-33(31)40)43-36(44)25-12-7-4-8-13-25/h3-23,35H,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b34-23-.

What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 696.20 g/mol, XLogP of 8.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).