2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile

C22H19N3O2S — CID 7246005

IUPAC2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1
InChIInChI=1S/C22H19N3O2S/c1-14(24)19(12-23)21(26)13-28-22-11-18(15-6-4-3-5-7-15)17-9-8-16(27-2)10-20(17)25-22/h3-11,19,24H,13H2,1-2H3/b24-14+
InChIKeyQYVXJNLQPVQSCC-ZVHZXABRSA-N
MW389.48 g/mol
LogP4.75
Rot. Bonds7

About 2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile

2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile (PubChem CID 7246005) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile
PubChem CID7246005
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1
InChIInChI=1S/C22H19N3O2S/c1-14(24)19(12-23)21(26)13-28-22-11-18(15-6-4-3-5-7-15)17-9-8-16(27-2)10-20(17)25-22/h3-11,19,24H,13H2,1-2H3/b24-14+
InChIKeyQYVXJNLQPVQSCC-ZVHZXABRSA-N
XLogP4.75
TPSA86.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7175103
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7175108
(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate
CID 7132345
(2R)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-2-phenylacetamide
CID 42488590
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile
CID 135599332
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17402158
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24677995
N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide
CID 4876405
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
CID 7251020
(2R)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 2548817
6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 42577119
1-[(2S)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylpropanoyl]imidazolidin-2-one
CID 40679039

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile?
The IUPAC name of 2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile (CID 7246005) is 2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile.
What is the SMILES notation for 2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile?
The canonical SMILES for 2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1.
What is the InChIKey of 2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile?
The InChIKey is QYVXJNLQPVQSCC-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14(24)19(12-23)21(26)13-28-22-11-18(15-6-4-3-5-7-15)17-9-8-16(27-2)10-20(17)25-22/h3-11,19,24H,13H2,1-2H3/b24-14+.
What are the key properties of 2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile?
2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile has a molecular weight of 389.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile is sourced from PubChem (CID 7246005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).