(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide

C20H19N3O4S — CID 39378556

IUPAC(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2ccc(SCCO)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C20H19N3O4S/c1-13-4-3-5-17(14(13)2)22-20(25)16(12-21)10-15-6-7-19(28-9-8-24)18(11-15)23(26)27/h3-7,10-11,24H,8-9H2,1-2H3,(H,22,25)/b16-10-
InChIKeyMZPYXDJATLMLHY-YBEGLDIGSA-N
MW397.46 g/mol
LogP3.84
Rot. Bonds7

About (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide

(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide (PubChem CID 39378556) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide
PubChem CID39378556
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2ccc(SCCO)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C20H19N3O4S/c1-13-4-3-5-17(14(13)2)22-20(25)16(12-21)10-15-6-7-19(28-9-8-24)18(11-15)23(26)27/h3-7,10-11,24H,8-9H2,1-2H3,(H,22,25)/b16-10-
InChIKeyMZPYXDJATLMLHY-YBEGLDIGSA-N
XLogP3.84
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3443288
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 3407196
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748
4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 6957260
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 39378630
(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126087190
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126096043
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 1266063
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 3525537

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide (CID 39378556) is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(SCCO)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide?
The InChIKey is MZPYXDJATLMLHY-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13-4-3-5-17(14(13)2)22-20(25)16(12-21)10-15-6-7-19(28-9-8-24)18(11-15)23(26)27/h3-7,10-11,24H,8-9H2,1-2H3,(H,22,25)/b16-10-.
What are the key properties of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide?
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide has a molecular weight of 397.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 39378556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).