2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid

C21H21ClN2O4S — CID 13200242

IUPAC2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCSc1nc2ccc(Cl)cc2cc1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H19ClN2S.C2H2O4/c1-22(2)10-11-23-19-17(14-6-4-3-5-7-14)13-15-12-16(20)8-9-18(15)21-19;3-1(4)2(5)6/h3-9,12-13H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOKPKMFKSMKSFHJ-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.36
Rot. Bonds5

About 2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid

2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid (PubChem CID 13200242) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid
PubChem CID13200242
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCSc1nc2ccc(Cl)cc2cc1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H19ClN2S.C2H2O4/c1-22(2)10-11-23-19-17(14-6-4-3-5-7-14)13-15-12-16(20)8-9-18(15)21-19;3-1(4)2(5)6/h3-9,12-13H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOKPKMFKSMKSFHJ-UHFFFAOYSA-N
XLogP4.36
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid (CID 13200242) is 2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid is CN(C)CCSc1nc2ccc(Cl)cc2cc1-c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid?
The InChIKey is OKPKMFKSMKSFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2S.C2H2O4/c1-22(2)10-11-23-19-17(14-6-4-3-5-7-14)13-15-12-16(20)8-9-18(15)21-19;3-1(4)2(5)6/h3-9,12-13H,10-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid?
2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid has a molecular weight of 432.93 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-phenylquinolin-2-yl)sulfanyl-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 13200242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).