N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C35H31N3O6S — CID 19300466

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCCCN3C(=O)c4ccccc4C3=O)c2)cc1OC
InChIInChI=1S/C35H31N3O6S/c1-43-30-17-16-23(21-31(30)44-2)20-29(37-32(39)24-10-4-3-5-11-24)33(40)36-25-12-8-13-26(22-25)45-19-9-18-38-34(41)27-14-6-7-15-28(27)35(38)42/h3-8,10-17,20-22H,9,18-19H2,1-2H3,(H,36,40)(H,37,39)/b29-20+
InChIKeyHIHITYMUXXZPMC-ZTKZIYFRSA-N
MW621.72 g/mol
LogP5.89
Rot. Bonds12

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300466) has the molecular formula C35H31N3O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19300466
Molecular FormulaC35H31N3O6S
Molecular Weight621.72 g/mol
Exact Mass621.19
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCCCN3C(=O)c4ccccc4C3=O)c2)cc1OC
InChIInChI=1S/C35H31N3O6S/c1-43-30-17-16-23(21-31(30)44-2)20-29(37-32(39)24-10-4-3-5-11-24)33(40)36-25-12-8-13-26(22-25)45-19-9-18-38-34(41)27-14-6-7-15-28(27)35(38)42/h3-8,10-17,20-22H,9,18-19H2,1-2H3,(H,36,40)(H,37,39)/b29-20+
InChIKeyHIHITYMUXXZPMC-ZTKZIYFRSA-N
XLogP5.89
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300420
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301293
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)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22784296
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)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300464
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301286
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308403

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19300466) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCCCN3C(=O)c4ccccc4C3=O)c2)cc1OC.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HIHITYMUXXZPMC-ZTKZIYFRSA-N. The full InChI is InChI=1S/C35H31N3O6S/c1-43-30-17-16-23(21-31(30)44-2)20-29(37-32(39)24-10-4-3-5-11-24)33(40)36-25-12-8-13-26(22-25)45-19-9-18-38-34(41)27-14-6-7-15-28(27)35(38)42/h3-8,10-17,20-22H,9,18-19H2,1-2H3,(H,36,40)(H,37,39)/b29-20+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 621.72 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).