3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid

C15H13NO6S2 — CID 44579574

IUPAC3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1=C(SCCC(=O)O)C(=O)c2ncccc2C1=O
InChIInChI=1S/C15H13NO6S2/c17-9(18)3-6-23-14-12(21)8-2-1-5-16-11(8)13(22)15(14)24-7-4-10(19)20/h1-2,5H,3-4,6-7H2,(H,17,18)(H,19,20)
InChIKeyPFUFYMORJBXZLH-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.09
Rot. Bonds8

About 3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid

3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid (PubChem CID 44579574) has the molecular formula C15H13NO6S2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid
PubChem CID44579574
Molecular FormulaC15H13NO6S2
Molecular Weight367.40 g/mol
Exact Mass367.02
IUPAC Name3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1=C(SCCC(=O)O)C(=O)c2ncccc2C1=O
InChIInChI=1S/C15H13NO6S2/c17-9(18)3-6-23-14-12(21)8-2-1-5-16-11(8)13(22)15(14)24-7-4-10(19)20/h1-2,5H,3-4,6-7H2,(H,17,18)(H,19,20)
InChIKeyPFUFYMORJBXZLH-UHFFFAOYSA-N
XLogP2.09
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

5,8-Dihydroquinoline-5,8-dione
CID 388306
7-Aminoquinoline-5,8-dione
CID 253688
6-Aminoquinoline-5,8-dione
CID 253689
6,7-Bis-methylsulfanyl-5,8-quinolinequinone
CID 46861811
5,8-Quinolinedione, 6,7-bis(phenylthio)-
CID 5279429
5,6-Quinolinedione
CID 344174
1,1-dioxo-3,4-dihydro-2H-pyrido[2,3-g][1,4]benzothiazine-5,10-dione
CID 11558005
3,4-Dihydro-2H-1-thia-4,5-diaza-anthraquinone
CID 46887944
S-benzyl pyridine-3-carbothioate
CID 287257
6-Amino-7-(methylsulfanyl)quinoline-5,8-dione
CID 255967
6-(Ethylamino)quinoline-5,8-dione
CID 324770
6-(Methylamino)-7-methylsulfanyl-quinoline-5,8-dione
CID 46861810

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid (CID 44579574) is 3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid is O=C(O)CCSC1=C(SCCC(=O)O)C(=O)c2ncccc2C1=O.
What is the InChIKey of 3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid?
The InChIKey is PFUFYMORJBXZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S2/c17-9(18)3-6-23-14-12(21)8-2-1-5-16-11(8)13(22)15(14)24-7-4-10(19)20/h1-2,5H,3-4,6-7H2,(H,17,18)(H,19,20).
What are the key properties of 3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid?
3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid has a molecular weight of 367.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-carboxyethylsulfanyl)-5,8-dioxoquinolin-6-yl]sulfanylpropanoic acid is sourced from PubChem (CID 44579574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).