3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid

C15H15NO4S — CID 106536832

IUPAC3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)Sc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H15NO4S/c1-9(6-14(17)18)21-15-11-8-13-12(19-4-5-20-13)7-10(11)2-3-16-15/h2-3,7-9H,4-6H2,1H3,(H,17,18)
InChIKeyRFMMTYKECPRLPB-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.96
Rot. Bonds4

About 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid

3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid (PubChem CID 106536832) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
PubChem CID106536832
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)Sc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H15NO4S/c1-9(6-14(17)18)21-15-11-8-13-12(19-4-5-20-13)7-10(11)2-3-16-15/h2-3,7-9H,4-6H2,1H3,(H,17,18)
InChIKeyRFMMTYKECPRLPB-UHFFFAOYSA-N
XLogP2.96
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylsulfanyl)butanoic acid
CID 106536865
6-(3-chloro-2-methylpropyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106540276
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007
2-[2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl(ethyl)amino]acetic acid
CID 106536023
3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid
CID 106536837
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid
CID 66114584
4-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butan-2-one
CID 116995488
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
CID 116995483
3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
CID 61319672
3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
CID 66113690
methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate
CID 106537736
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid?
The IUPAC name of 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid (CID 106536832) is 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid?
The canonical SMILES for 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid is CC(CC(=O)O)Sc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid?
The InChIKey is RFMMTYKECPRLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-9(6-14(17)18)21-15-11-8-13-12(19-4-5-20-13)7-10(11)2-3-16-15/h2-3,7-9H,4-6H2,1H3,(H,17,18).
What are the key properties of 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid?
3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid is sourced from PubChem (CID 106536832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).