(2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid

C16H17NO6S — CID 95786462

IUPAC(2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid
SMILESCOc1ccc(OC)c2c(S[C@H](CC(=O)O)C(=O)O)cc(C)nc12
InChIInChI=1S/C16H17NO6S/c1-8-6-11(24-12(16(20)21)7-13(18)19)14-9(22-2)4-5-10(23-3)15(14)17-8/h4-6,12H,7H2,1-3H3,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyXGOKPMBFUAJUBG-GFCCVEGCSA-N
MW351.38 g/mol
LogP2.58
Rot. Bonds7

About (2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid

(2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid (PubChem CID 95786462) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is (2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid.

Molecular Properties

Compound Name(2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid
PubChem CID95786462
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name(2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid
SMILESCOc1ccc(OC)c2c(S[C@H](CC(=O)O)C(=O)O)cc(C)nc12
InChIInChI=1S/C16H17NO6S/c1-8-6-11(24-12(16(20)21)7-13(18)19)14-9(22-2)4-5-10(23-3)15(14)17-8/h4-6,12H,7H2,1-3H3,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyXGOKPMBFUAJUBG-GFCCVEGCSA-N
XLogP2.58
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid?
The IUPAC name of (2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid (CID 95786462) is (2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid.
What is the SMILES notation for (2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid?
The canonical SMILES for (2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid is COc1ccc(OC)c2c(S[C@H](CC(=O)O)C(=O)O)cc(C)nc12.
What is the InChIKey of (2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid?
The InChIKey is XGOKPMBFUAJUBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-8-6-11(24-12(16(20)21)7-13(18)19)14-9(22-2)4-5-10(23-3)15(14)17-8/h4-6,12H,7H2,1-3H3,(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid?
(2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid has a molecular weight of 351.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid is sourced from PubChem (CID 95786462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).