N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide

C21H17N3O3S — CID 1450438

IUPACN-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3cccc(C(C)=O)c3)c(C#N)cc2c1
InChIInChI=1S/C21H17N3O3S/c1-13(25)14-4-3-5-17(9-14)23-20(26)12-28-21-16(11-22)8-15-10-18(27-2)6-7-19(15)24-21/h3-10H,12H2,1-2H3,(H,23,26)
InChIKeyBCWYQLGBUUSNDC-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.05
Rot. Bonds6

About N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide

N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide (PubChem CID 1450438) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide
PubChem CID1450438
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3cccc(C(C)=O)c3)c(C#N)cc2c1
InChIInChI=1S/C21H17N3O3S/c1-13(25)14-4-3-5-17(9-14)23-20(26)12-28-21-16(11-22)8-15-10-18(27-2)6-7-19(15)24-21/h3-10H,12H2,1-2H3,(H,23,26)
InChIKeyBCWYQLGBUUSNDC-UHFFFAOYSA-N
XLogP4.05
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide (CID 1450438) is N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide is COc1ccc2nc(SCC(=O)Nc3cccc(C(C)=O)c3)c(C#N)cc2c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide?
The InChIKey is BCWYQLGBUUSNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13(25)14-4-3-5-17(9-14)23-20(26)12-28-21-16(11-22)8-15-10-18(27-2)6-7-19(15)24-21/h3-10H,12H2,1-2H3,(H,23,26).
What are the key properties of N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide?
N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide has a molecular weight of 391.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(3-cyano-6-methoxyquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1450438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).