3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid

C14H15NO3S — CID 106536824

IUPAC3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid
SMILESCOc1cccc2c(SCC(C)C(=O)O)nccc12
InChIInChI=1S/C14H15NO3S/c1-9(14(16)17)8-19-13-11-4-3-5-12(18-2)10(11)6-7-15-13/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyIRUBSVBVAGUVCR-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.06
Rot. Bonds5

About 3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid

3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 106536824) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid
PubChem CID106536824
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid
SMILESCOc1cccc2c(SCC(C)C(=O)O)nccc12
InChIInChI=1S/C14H15NO3S/c1-9(14(16)17)8-19-13-11-4-3-5-12(18-2)10(11)6-7-15-13/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyIRUBSVBVAGUVCR-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid
CID 106536837
2-(5-methoxyisoquinolin-1-yl)sulfanylethanesulfonamide
CID 106541881
3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 43538137
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
2-[(5-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571596
2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid
CID 82571004
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
3-[(5-methoxyisoquinolin-1-yl)amino]butanamide
CID 106539785
methyl 2-methyl-3-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]propanoate
CID 113370707
2-cyclopropyl-2-[(5-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106536125
2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid
CID 64916743
N-hydroxy-5-methoxyisoquinoline-1-carboxamide
CID 82574351

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid (CID 106536824) is 3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid is COc1cccc2c(SCC(C)C(=O)O)nccc12.
What is the InChIKey of 3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is IRUBSVBVAGUVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9(14(16)17)8-19-13-11-4-3-5-12(18-2)10(11)6-7-15-13/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid?
3-(5-methoxyisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 277.35 g/mol, XLogP of 3.06, 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)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 106536824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).