(E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide

C19H18N4O3S — CID 45105845

IUPAC(E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide
SMILESCc1ccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(N)=O)cc1C
InChIInChI=1S/C19H18N4O3S/c1-12-6-7-15(8-13(12)2)22-19(17(10-20)18(21)24)27-11-14-4-3-5-16(9-14)23(25)26/h3-9,22H,11H2,1-2H3,(H2,21,24)/b19-17+
InChIKeyLRLKUSOIOCHGLO-HTXNQAPBSA-N
MW382.45 g/mol
LogP3.78
Rot. Bonds7

About (E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide

(E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide (PubChem CID 45105845) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide
PubChem CID45105845
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide
SMILESCc1ccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(N)=O)cc1C
InChIInChI=1S/C19H18N4O3S/c1-12-6-7-15(8-13(12)2)22-19(17(10-20)18(21)24)27-11-14-4-3-5-16(9-14)23(25)26/h3-9,22H,11H2,1-2H3,(H2,21,24)/b19-17+
InChIKeyLRLKUSOIOCHGLO-HTXNQAPBSA-N
XLogP3.78
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide (CID 45105845) is (E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide is Cc1ccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(N)=O)cc1C.
What is the InChIKey of (E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?
The InChIKey is LRLKUSOIOCHGLO-HTXNQAPBSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12-6-7-15(8-13(12)2)22-19(17(10-20)18(21)24)27-11-14-4-3-5-16(9-14)23(25)26/h3-9,22H,11H2,1-2H3,(H2,21,24)/b19-17+.
What are the key properties of (E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?
(E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide has a molecular weight of 382.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dimethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide is sourced from PubChem (CID 45105845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).