(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

C23H19N3O2S — CID 108828462

IUPAC(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-28-19-13-11-18(12-14-19)26-23(27)17(15-24)16-25-21-9-5-6-10-22(21)29-20-7-3-2-4-8-20/h2-14,16,25H,1H3,(H,26,27)/b17-16-
InChIKeyMFLXKXKNVOPCCL-MSUUIHNZSA-N
MW401.49 g/mol
LogP5.30
Rot. Bonds7

About (Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide

(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (PubChem CID 108828462) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
PubChem CID108828462
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-28-19-13-11-18(12-14-19)26-23(27)17(15-24)16-25-21-9-5-6-10-22(21)29-20-7-3-2-4-8-20/h2-14,16,25H,1H3,(H,26,27)/b17-16-
InChIKeyMFLXKXKNVOPCCL-MSUUIHNZSA-N
XLogP5.30
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108821753
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108828372
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
1-(4-methoxyphenyl)-3-(2-phenylsulfanylphenyl)urea
CID 17298814
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108857280
(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108839983
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide (CID 108828462) is (Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\Nc2ccccc2Sc2ccccc2)cc1.
What is the InChIKey of (Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
The InChIKey is MFLXKXKNVOPCCL-MSUUIHNZSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-28-19-13-11-18(12-14-19)26-23(27)17(15-24)16-25-21-9-5-6-10-22(21)29-20-7-3-2-4-8-20/h2-14,16,25H,1H3,(H,26,27)/b17-16-.
What are the key properties of (Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide?
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide has a molecular weight of 401.49 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide is sourced from PubChem (CID 108828462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).