2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

C21H18N4OS2 — CID 1450202

IUPAC2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
SMILESCc1sc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)c(C#N)c1C
InChIInChI=1S/C21H18N4OS2/c1-11-5-6-12(2)19-16(11)7-15(8-22)20(25-19)27-10-18(26)24-21-17(9-23)13(3)14(4)28-21/h5-7H,10H2,1-4H3,(H,24,26)
InChIKeyXHDNNJVEJNATOC-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.00
Rot. Bonds4

About 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (PubChem CID 1450202) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
PubChem CID1450202
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
SMILESCc1sc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)c(C#N)c1C
InChIInChI=1S/C21H18N4OS2/c1-11-5-6-12(2)19-16(11)7-15(8-22)20(25-19)27-10-18(26)24-21-17(9-23)13(3)14(4)28-21/h5-7H,10H2,1-4H3,(H,24,26)
InChIKeyXHDNNJVEJNATOC-UHFFFAOYSA-N
XLogP5.00
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide with MolForge

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Related Compounds

2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 1374606
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 1207153
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1207152
N-(3-acetylphenyl)-2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetamide
CID 1450219
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 46302903
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 1176859
N-(2,6-dimethylphenyl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1169549
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 865131
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 3207649
benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate
CID 1450230
N-(4-methylphenyl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1169552
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 3207775

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The IUPAC name of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (CID 1450202) is 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.
What is the SMILES notation for 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The canonical SMILES for 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is Cc1sc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)c(C#N)c1C.
What is the InChIKey of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The InChIKey is XHDNNJVEJNATOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-11-5-6-12(2)19-16(11)7-15(8-22)20(25-19)27-10-18(26)24-21-17(9-23)13(3)14(4)28-21/h5-7H,10H2,1-4H3,(H,24,26).
What are the key properties of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide has a molecular weight of 406.54 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is sourced from PubChem (CID 1450202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).