2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide

C19H18N4O3S — CID 3502289

IUPAC2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide
SMILESCCc1ccc(NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)C(N)=O)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-13-6-8-15(9-7-13)22-19(17(11-20)18(21)24)27-12-14-4-3-5-16(10-14)23(25)26/h3-10,22H,2,12H2,1H3,(H2,21,24)
InChIKeyLFVVYIXVBQQAIG-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.72
Rot. Bonds8

About 2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide

2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide (PubChem CID 3502289) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide
PubChem CID3502289
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide
SMILESCCc1ccc(NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)C(N)=O)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-13-6-8-15(9-7-13)22-19(17(11-20)18(21)24)27-12-14-4-3-5-16(10-14)23(25)26/h3-10,22H,2,12H2,1H3,(H2,21,24)
InChIKeyLFVVYIXVBQQAIG-UHFFFAOYSA-N
XLogP3.72
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.72
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 2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide (CID 3502289) is 2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide is CCc1ccc(NC(SCc2cccc([N+](=O)[O-])c2)=C(C#N)C(N)=O)cc1.
What is the InChIKey of 2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?
The InChIKey is LFVVYIXVBQQAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-2-13-6-8-15(9-7-13)22-19(17(11-20)18(21)24)27-12-14-4-3-5-16(10-14)23(25)26/h3-10,22H,2,12H2,1H3,(H2,21,24).
What are the key properties of 2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?
2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide has a molecular weight of 382.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-ethylanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide is sourced from PubChem (CID 3502289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).