N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H32N2O6S — CID 19301286

IUPACN-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(C(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(OC)c(OC)c3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C34H32N2O6S/c1-4-42-27-16-14-24(15-17-27)30(37)22-43-28-12-8-11-26(21-28)35-34(39)29(36-33(38)25-9-6-5-7-10-25)19-23-13-18-31(40-2)32(20-23)41-3/h5-21H,4,22H2,1-3H3,(H,35,39)(H,36,38)/b29-19-
InChIKeyJFUBGVNOOFGQHB-CEUNXORHSA-N
MW596.71 g/mol
LogP6.49
Rot. Bonds13

About N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301286) has the molecular formula C34H32N2O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19301286
Molecular FormulaC34H32N2O6S
Molecular Weight596.71 g/mol
Exact Mass596.20
IUPAC NameN-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(C(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(OC)c(OC)c3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C34H32N2O6S/c1-4-42-27-16-14-24(15-17-27)30(37)22-43-28-12-8-11-26(21-28)35-34(39)29(36-33(38)25-9-6-5-7-10-25)19-23-13-18-31(40-2)32(20-23)41-3/h5-21H,4,22H2,1-3H3,(H,35,39)(H,36,38)/b29-19-
InChIKeyJFUBGVNOOFGQHB-CEUNXORHSA-N
XLogP6.49
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301293
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448
N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301404
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308300
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 22783460
N-[(Z)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193496
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301342
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308281
N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301816
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308317
N-[(E)-3-[3-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300599
N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300493

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19301286) is N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(C(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(OC)c(OC)c3)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JFUBGVNOOFGQHB-CEUNXORHSA-N. The full InChI is InChI=1S/C34H32N2O6S/c1-4-42-27-16-14-24(15-17-27)30(37)22-43-28-12-8-11-26(21-28)35-34(39)29(36-33(38)25-9-6-5-7-10-25)19-23-13-18-31(40-2)32(20-23)41-3/h5-21H,4,22H2,1-3H3,(H,35,39)(H,36,38)/b29-19-.
What are the key properties of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 596.71 g/mol, XLogP of 6.49, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).