(2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid

C15H15NO5S — CID 40900142

IUPAC(2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid
SMILESCOc1ccc2nc(C)cc(S[C@@H](CC(=O)O)C(=O)O)c2c1
InChIInChI=1S/C15H15NO5S/c1-8-5-12(22-13(15(19)20)7-14(17)18)10-6-9(21-2)3-4-11(10)16-8/h3-6,13H,7H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyXTVOISJTXQNHKC-ZDUSSCGKSA-N
MW321.35 g/mol
LogP2.57
Rot. Bonds6

About (2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid

(2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid (PubChem CID 40900142) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is (2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid
PubChem CID40900142
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name(2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid
SMILESCOc1ccc2nc(C)cc(S[C@@H](CC(=O)O)C(=O)O)c2c1
InChIInChI=1S/C15H15NO5S/c1-8-5-12(22-13(15(19)20)7-14(17)18)10-6-9(21-2)3-4-11(10)16-8/h3-6,13H,7H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyXTVOISJTXQNHKC-ZDUSSCGKSA-N
XLogP2.57
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid?
The IUPAC name of (2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid (CID 40900142) is (2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid.
What is the SMILES notation for (2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid?
The canonical SMILES for (2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid is COc1ccc2nc(C)cc(S[C@@H](CC(=O)O)C(=O)O)c2c1.
What is the InChIKey of (2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid?
The InChIKey is XTVOISJTXQNHKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-8-5-12(22-13(15(19)20)7-14(17)18)10-6-9(21-2)3-4-11(10)16-8/h3-6,13H,7H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid?
(2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid has a molecular weight of 321.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid is sourced from PubChem (CID 40900142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).