2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid

C14H13NO4S — CID 106536865

IUPAC2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid
SMILESCCC(Sc1nccc2cc3c(cc12)OCO3)C(=O)O
InChIInChI=1S/C14H13NO4S/c1-2-12(14(16)17)20-13-9-6-11-10(18-7-19-11)5-8(9)3-4-15-13/h3-6,12H,2,7H2,1H3,(H,16,17)
InChIKeyHOMQVEWLFUHPOM-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.92
Rot. Bonds4

About 2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid

2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid (PubChem CID 106536865) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid
PubChem CID106536865
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid
SMILESCCC(Sc1nccc2cc3c(cc12)OCO3)C(=O)O
InChIInChI=1S/C14H13NO4S/c1-2-12(14(16)17)20-13-9-6-11-10(18-7-19-11)5-8(9)3-4-15-13/h3-6,12H,2,7H2,1H3,(H,16,17)
InChIKeyHOMQVEWLFUHPOM-UHFFFAOYSA-N
XLogP2.92
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
CID 106536832
2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid
CID 21408924
5-propyl-[1,3]dioxolo[4,5-g]isoquinoline
CID 16638151
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106540276
3-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propanamide
CID 82578337
N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106231129
N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538917
2-[cyclopropyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]acetic acid
CID 106536005
2-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(ethyl)amino]ethanol
CID 106541393
5-chloro-[1,3]dioxolo[4,5-g]isoquinoline
CID 21192459
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007

Frequently Asked Questions

What is the IUPAC name of 2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid?
The IUPAC name of 2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid (CID 106536865) is 2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid is CCC(Sc1nccc2cc3c(cc12)OCO3)C(=O)O.
What is the InChIKey of 2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid?
The InChIKey is HOMQVEWLFUHPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-2-12(14(16)17)20-13-9-6-11-10(18-7-19-11)5-8(9)3-4-15-13/h3-6,12H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid?
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid is sourced from PubChem (CID 106536865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).