N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

C21H18N4O2S — CID 56670392

IUPACN-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C#N
InChIInChI=1S/C21H18N4O2S/c1-14-9-20(17-5-3-4-6-18(17)24-14)28-13-21(26)25-23-12-15-7-8-16(11-22)19(10-15)27-2/h3-10,12H,13H2,1-2H3,(H,25,26)/b23-12+
InChIKeyRWAFMDRFIDDASN-FSJBWODESA-N
MW390.47 g/mol
LogP3.67
Rot. Bonds6

About N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide

N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (PubChem CID 56670392) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
PubChem CID56670392
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C#N
InChIInChI=1S/C21H18N4O2S/c1-14-9-20(17-5-3-4-6-18(17)24-14)28-13-21(26)25-23-12-15-7-8-16(11-22)19(10-15)27-2/h3-10,12H,13H2,1-2H3,(H,25,26)/b23-12+
InChIKeyRWAFMDRFIDDASN-FSJBWODESA-N
XLogP3.67
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide (CID 56670392) is N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is COc1cc(/C=N/NC(=O)CSc2cc(C)nc3ccccc23)ccc1C#N.
What is the InChIKey of N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
The InChIKey is RWAFMDRFIDDASN-FSJBWODESA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-14-9-20(17-5-3-4-6-18(17)24-14)28-13-21(26)25-23-12-15-7-8-16(11-22)19(10-15)27-2/h3-10,12H,13H2,1-2H3,(H,25,26)/b23-12+.
What are the key properties of N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide?
N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide has a molecular weight of 390.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-cyano-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 56670392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).