(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C21H20N2O2S — CID 126249576

IUPAC(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Sc2ccc(/C=C(/C#N)C(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H20N2O2S/c1-16-2-6-19(7-3-16)26-20-8-4-17(5-9-20)14-18(15-22)21(24)23-10-12-25-13-11-23/h2-9,14H,10-13H2,1H3/b18-14-
InChIKeyWCSBRBVDOQQICP-JXAWBTAJSA-N
MW364.47 g/mol
LogP3.91
Rot. Bonds4

About (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 126249576) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID126249576
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Sc2ccc(/C=C(/C#N)C(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H20N2O2S/c1-16-2-6-19(7-3-16)26-20-8-4-17(5-9-20)14-18(15-22)21(24)23-10-12-25-13-11-23/h2-9,14H,10-13H2,1H3/b18-14-
InChIKeyWCSBRBVDOQQICP-JXAWBTAJSA-N
XLogP3.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 4244992
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126105725
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
(Z)-3-(5-methyl-1-phenylpyrrol-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 50856320
(Z)-3-(2,5-dimethylfuran-3-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 955903
(E)-3-(furan-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 6293394
(Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126106779
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19226593

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 126249576) is (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is Cc1ccc(Sc2ccc(/C=C(/C#N)C(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is WCSBRBVDOQQICP-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-16-2-6-19(7-3-16)26-20-8-4-17(5-9-20)14-18(15-22)21(24)23-10-12-25-13-11-23/h2-9,14H,10-13H2,1H3/b18-14-.
What are the key properties of (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 364.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126249576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).