2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid

C19H24N4O2S — CID 67789209

IUPAC2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid
SMILESCCC(Nc1c(C#N)c(SC)nc2ccc(N(CC)CC)cc12)C(=O)O
InChIInChI=1S/C19H24N4O2S/c1-5-15(19(24)25)21-17-13-10-12(23(6-2)7-3)8-9-16(13)22-18(26-4)14(17)11-20/h8-10,15H,5-7H2,1-4H3,(H,21,22)(H,24,25)
InChIKeyFRLAPPHEASKFOM-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.95
Rot. Bonds8

About 2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid

2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid (PubChem CID 67789209) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid
PubChem CID67789209
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid
SMILESCCC(Nc1c(C#N)c(SC)nc2ccc(N(CC)CC)cc12)C(=O)O
InChIInChI=1S/C19H24N4O2S/c1-5-15(19(24)25)21-17-13-10-12(23(6-2)7-3)8-9-16(13)22-18(26-4)14(17)11-20/h8-10,15H,5-7H2,1-4H3,(H,21,22)(H,24,25)
InChIKeyFRLAPPHEASKFOM-UHFFFAOYSA-N
XLogP3.95
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid?
The IUPAC name of 2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid (CID 67789209) is 2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid?
The canonical SMILES for 2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid is CCC(Nc1c(C#N)c(SC)nc2ccc(N(CC)CC)cc12)C(=O)O.
What is the InChIKey of 2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid?
The InChIKey is FRLAPPHEASKFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-5-15(19(24)25)21-17-13-10-12(23(6-2)7-3)8-9-16(13)22-18(26-4)14(17)11-20/h8-10,15H,5-7H2,1-4H3,(H,21,22)(H,24,25).
What are the key properties of 2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid?
2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid has a molecular weight of 372.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(diethylamino)-2-methylsulfanylquinolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 67789209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).