(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide

C21H20N2O3S2 — CID 26380331

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(C3SCCS3)c2)ccc1OCC#N
InChIInChI=1S/C21H20N2O3S2/c1-25-19-13-15(5-7-18(19)26-10-9-22)6-8-20(24)23-17-4-2-3-16(14-17)21-27-11-12-28-21/h2-8,13-14,21H,10-12H2,1H3,(H,23,24)/b8-6+
InChIKeyQTTIXFFFHJKPJR-SOFGYWHQSA-N
MW412.54 g/mol
LogP4.73
Rot. Bonds7

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide (PubChem CID 26380331) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide
PubChem CID26380331
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(C3SCCS3)c2)ccc1OCC#N
InChIInChI=1S/C21H20N2O3S2/c1-25-19-13-15(5-7-18(19)26-10-9-22)6-8-20(24)23-17-4-2-3-16(14-17)21-27-11-12-28-21/h2-8,13-14,21H,10-12H2,1H3,(H,23,24)/b8-6+
InChIKeyQTTIXFFFHJKPJR-SOFGYWHQSA-N
XLogP4.73
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 8961562
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 34330794
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 84864497
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 7958706
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24535255

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide (CID 26380331) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cccc(C3SCCS3)c2)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide?
The InChIKey is QTTIXFFFHJKPJR-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-25-19-13-15(5-7-18(19)26-10-9-22)6-8-20(24)23-17-4-2-3-16(14-17)21-27-11-12-28-21/h2-8,13-14,21H,10-12H2,1H3,(H,23,24)/b8-6+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide has a molecular weight of 412.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 26380331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).