N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384925) has the molecular formula C38H30Cl3N3O4S and a molecular weight of 731.10 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	21384925
Molecular Formula	C38H30Cl3N3O4S
Molecular Weight	731.10 g/mol
Exact Mass	729.10
IUPAC Name	N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1cc(Cl)c(C)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)cc1)c1ccccc1
InChI	InChI=1S/C38H30Cl3N3O4S/c1-23-20-31(33(48-2)22-30(23)40)43-38(47)35(24-10-5-3-6-11-24)49-28-18-16-27(17-19-28)42-37(46)32(21-26-14-9-15-29(39)34(26)41)44-36(45)25-12-7-4-8-13-25/h3-22,35H,1-2H3,(H,42,46)(H,43,47)(H,44,45)/b32-21-
InChIKey	VYUVWWVRECTQRC-QXPFVDMISA-N
XLogP	9.85
TPSA	96.53 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.10
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384925) is N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(Cl)c(C)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)cc1)c1ccccc1.

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

The InChIKey is VYUVWWVRECTQRC-QXPFVDMISA-N. The full InChI is InChI=1S/C38H30Cl3N3O4S/c1-23-20-31(33(48-2)22-30(23)40)43-38(47)35(24-10-5-3-6-11-24)49-28-18-16-27(17-19-28)42-37(46)32(21-26-14-9-15-29(39)34(26)41)44-36(45)25-12-7-4-8-13-25/h3-22,35H,1-2H3,(H,42,46)(H,43,47)(H,44,45)/b32-21-.

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

N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 731.10 g/mol, XLogP of 9.85, 11 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-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).