(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide

C17H15ClN4OS — CID 108859491

IUPAC(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
SMILESCSc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2Cl)c1
InChIInChI=1S/C17H15ClN4OS/c1-24-14-4-2-3-13(8-14)21-10-11(9-19)17(23)22-16-6-5-12(20)7-15(16)18/h2-8,10,21H,20H2,1H3,(H,22,23)/b11-10-
InChIKeyVJAAVVYQSHXOGI-KHPPLWFESA-N
MW358.85 g/mol
LogP4.10
Rot. Bonds5

About (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide (PubChem CID 108859491) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
PubChem CID108859491
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
SMILESCSc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2Cl)c1
InChIInChI=1S/C17H15ClN4OS/c1-24-14-4-2-3-13(8-14)21-10-11(9-19)17(23)22-16-6-5-12(20)7-15(16)18/h2-8,10,21H,20H2,1H3,(H,22,23)/b11-10-
InChIKeyVJAAVVYQSHXOGI-KHPPLWFESA-N
XLogP4.10
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108818057
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825141
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108859405
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825887
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108859903
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513
4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819176
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108859625
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide (CID 108859491) is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide is CSc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2Cl)c1.
What is the InChIKey of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
The InChIKey is VJAAVVYQSHXOGI-KHPPLWFESA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-24-14-4-2-3-13(8-14)21-10-11(9-19)17(23)22-16-6-5-12(20)7-15(16)18/h2-8,10,21H,20H2,1H3,(H,22,23)/b11-10-.
What are the key properties of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide has a molecular weight of 358.85 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide is sourced from PubChem (CID 108859491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).