3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile

C17H13ClN2OS — CID 85420928

IUPAC3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile
SMILESCSC(Nc1ccccc1)=C(C#N)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClN2OS/c1-22-17(20-12-7-3-2-4-8-12)14(11-19)16(21)13-9-5-6-10-15(13)18/h2-10,20H,1H3
InChIKeyJLYQRFMXWRNNRF-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.73
Rot. Bonds5

About 3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile

3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile (PubChem CID 85420928) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile
PubChem CID85420928
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile
SMILESCSC(Nc1ccccc1)=C(C#N)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClN2OS/c1-22-17(20-12-7-3-2-4-8-12)14(11-19)16(21)13-9-5-6-10-15(13)18/h2-10,20H,1H3
InChIKeyJLYQRFMXWRNNRF-UHFFFAOYSA-N
XLogP4.73
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.73
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(2-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 2819091
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
(E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile
CID 12614752
3-(3-chloro-4-methylanilino)-3-methylsulfanyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 139634668
(Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide
CID 23656200
2-(2-chlorophenyl)-2-oxo-N-phenylacetamide
CID 123578791
(E)-3-anilino-2-cyano-3-[(E)-1,3-dianilino-2-cyano-3-oxoprop-1-enyl]sulfanyl-N-phenylprop-2-enamide
CID 24805692
(Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile
CID 10967511
2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 22365127
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
2-chloro-N-[1-(4-chloroanilino)-2,2-dicyanoethenyl]benzamide
CID 2747555
N-[1-(2-chlorophenyl)ethenyl]aniline
CID 155122535

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile?
The IUPAC name of 3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile (CID 85420928) is 3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile.
What is the SMILES notation for 3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile?
The canonical SMILES for 3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile is CSC(Nc1ccccc1)=C(C#N)C(=O)c1ccccc1Cl.
What is the InChIKey of 3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile?
The InChIKey is JLYQRFMXWRNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c1-22-17(20-12-7-3-2-4-8-12)14(11-19)16(21)13-9-5-6-10-15(13)18/h2-10,20H,1H3.
What are the key properties of 3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile?
3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile has a molecular weight of 328.82 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile is sourced from PubChem (CID 85420928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).