(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

C22H17ClN2OS2 — CID 126029612

IUPAC(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2ccc(Sc3ccc(Cl)cc3)s2)cc1C
InChIInChI=1S/C22H17ClN2OS2/c1-14-3-6-18(11-15(14)2)25-22(26)16(13-24)12-20-9-10-21(28-20)27-19-7-4-17(23)5-8-19/h3-12H,1-2H3,(H,25,26)/b16-12-
InChIKeyBFMMQFSVFKZKBH-VBKFSLOCSA-N
MW424.98 g/mol
LogP6.72
Rot. Bonds5

About (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 126029612) has the molecular formula C22H17ClN2OS2 and a molecular weight of 424.98 g/mol. Its IUPAC name is (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
PubChem CID126029612
Molecular FormulaC22H17ClN2OS2
Molecular Weight424.98 g/mol
Exact Mass424.05
IUPAC Name(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2ccc(Sc3ccc(Cl)cc3)s2)cc1C
InChIInChI=1S/C22H17ClN2OS2/c1-14-3-6-18(11-15(14)2)25-22(26)16(13-24)12-20-9-10-21(28-20)27-19-7-4-17(23)5-8-19/h3-12H,1-2H3,(H,25,26)/b16-12-
InChIKeyBFMMQFSVFKZKBH-VBKFSLOCSA-N
XLogP6.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.98
LogP ≤ 56.72
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'}

Analyze (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide 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

3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3951523
(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide
CID 126109410
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 18274571
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126011231
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
(Z)-3-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 126017569
(E)-2-cyano-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7515380
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)prop-2-enamide
CID 50856134
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (CID 126029612) is (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(Sc3ccc(Cl)cc3)s2)cc1C.
What is the InChIKey of (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The InChIKey is BFMMQFSVFKZKBH-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H17ClN2OS2/c1-14-3-6-18(11-15(14)2)25-22(26)16(13-24)12-20-9-10-21(28-20)27-19-7-4-17(23)5-8-19/h3-12H,1-2H3,(H,25,26)/b16-12-.
What are the key properties of (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
(Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 424.98 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(4-chlorophenyl)sulfanylthiophen-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126029612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).