4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine

C17H15ClN2S — CID 170733626

IUPAC4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine
SMILESCNc1cc(SCc2ccccc2)c2ccc(Cl)cc2n1
InChIInChI=1S/C17H15ClN2S/c1-19-17-10-16(21-11-12-5-3-2-4-6-12)14-8-7-13(18)9-15(14)20-17/h2-10H,11H2,1H3,(H,19,20)
InChIKeyVJPKCTVHYYGLLY-UHFFFAOYSA-N
MW314.84 g/mol
LogP5.22
Rot. Bonds4

About 4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine

4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine (PubChem CID 170733626) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine.

Molecular Properties

Compound Name4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine
PubChem CID170733626
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine
SMILESCNc1cc(SCc2ccccc2)c2ccc(Cl)cc2n1
InChIInChI=1S/C17H15ClN2S/c1-19-17-10-16(21-11-12-5-3-2-4-6-12)14-8-7-13(18)9-15(14)20-17/h2-10H,11H2,1H3,(H,19,20)
InChIKeyVJPKCTVHYYGLLY-UHFFFAOYSA-N
XLogP5.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.84
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine?
The IUPAC name of 4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine (CID 170733626) is 4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine.
What is the SMILES notation for 4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine?
The canonical SMILES for 4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine is CNc1cc(SCc2ccccc2)c2ccc(Cl)cc2n1.
What is the InChIKey of 4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine?
The InChIKey is VJPKCTVHYYGLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c1-19-17-10-16(21-11-12-5-3-2-4-6-12)14-8-7-13(18)9-15(14)20-17/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine?
4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine has a molecular weight of 314.84 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine is sourced from PubChem (CID 170733626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).