2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid

C15H13N3O2S — CID 81344641

IUPAC2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid
SMILESCc1cn(-c2cccc3cnccc23)c(SCC(=O)O)n1
InChIInChI=1S/C15H13N3O2S/c1-10-8-18(15(17-10)21-9-14(19)20)13-4-2-3-11-7-16-6-5-12(11)13/h2-8H,9H2,1H3,(H,19,20)
InChIKeyMXLHHNUZNOTDQB-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.91
Rot. Bonds4

About 2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid

2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid (PubChem CID 81344641) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid
PubChem CID81344641
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid
SMILESCc1cn(-c2cccc3cnccc23)c(SCC(=O)O)n1
InChIInChI=1S/C15H13N3O2S/c1-10-8-18(15(17-10)21-9-14(19)20)13-4-2-3-11-7-16-6-5-12(11)13/h2-8H,9H2,1H3,(H,19,20)
InChIKeyMXLHHNUZNOTDQB-UHFFFAOYSA-N
XLogP2.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid (CID 81344641) is 2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid is Cc1cn(-c2cccc3cnccc23)c(SCC(=O)O)n1.
What is the InChIKey of 2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is MXLHHNUZNOTDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-10-8-18(15(17-10)21-9-14(19)20)13-4-2-3-11-7-16-6-5-12(11)13/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid?
2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 299.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 81344641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).