3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid

C14H15NO3S — CID 106536837

IUPAC3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid
SMILESCOc1cccc2c(SC(C)CC(=O)O)nccc12
InChIInChI=1S/C14H15NO3S/c1-9(8-13(16)17)19-14-11-4-3-5-12(18-2)10(11)6-7-15-14/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyLZPDVDKXJJMVMC-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.20
Rot. Bonds5

About 3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid

3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid (PubChem CID 106536837) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid
PubChem CID106536837
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid
SMILESCOc1cccc2c(SC(C)CC(=O)O)nccc12
InChIInChI=1S/C14H15NO3S/c1-9(8-13(16)17)19-14-11-4-3-5-12(18-2)10(11)6-7-15-14/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyLZPDVDKXJJMVMC-UHFFFAOYSA-N
XLogP3.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid
CID 106536824
3-thieno[3,2-c]pyridin-4-ylsulfanylbutanoic acid
CID 66113928
2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid
CID 82571004
2-[(5-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571596
3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
CID 106536832
3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
CID 61319672
2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide
CID 106541881
3-[(5-methoxyisoquinolin-1-yl)amino]butanamide
CID 106539785
4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid
CID 106535941
3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
CID 66113690
3-[(2,3-dimethoxybenzoyl)amino]butanoic acid
CID 43240642
2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
CID 106536317

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid?
The IUPAC name of 3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid (CID 106536837) is 3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid is COc1cccc2c(SC(C)CC(=O)O)nccc12.
What is the InChIKey of 3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid?
The InChIKey is LZPDVDKXJJMVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9(8-13(16)17)19-14-11-4-3-5-12(18-2)10(11)6-7-15-14/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid?
3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid has a molecular weight of 277.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid is sourced from PubChem (CID 106536837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).