2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

C18H14N2O5S — CID 11245663

IUPAC2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(S(=O)c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C18H14N2O5S/c21-14(22)10-19-17(24)15-16(23)12-8-4-5-9-13(12)18(20-15)26(25)11-6-2-1-3-7-11/h1-9,23H,10H2,(H,19,24)(H,21,22)
InChIKeyUIUUKHDOXNLGIY-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.92
Rot. Bonds5

About 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 11245663) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID11245663
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(S(=O)c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C18H14N2O5S/c21-14(22)10-19-17(24)15-16(23)12-8-4-5-9-13(12)18(20-15)26(25)11-6-2-1-3-7-11/h1-9,23H,10H2,(H,19,24)(H,21,22)
InChIKeyUIUUKHDOXNLGIY-UHFFFAOYSA-N
XLogP1.92
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
CID 11772647
2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11348825
2-[[1-(4-chlorophenyl)sulfanyl-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[(4-hydroxy-1-phenylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
CID 69176268
2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
CID 66712820
2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11222006
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
2-[(1-bromo-4-hydroxy-7-methylisoquinoline-3-carbonyl)amino]acetic acid
CID 86014537
2-[(4-hydroxy-[1]benzofuro[3,2-c]pyridine-3-carbonyl)amino]acetic acid
CID 42639237
2-[(2-cyano-4-hydroxy-7-phenyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]acetic acid
CID 91059975
2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780124
2-[(7-hydroxy-2-phenyl-[1,3]thiazolo[4,5-c]pyridine-6-carbonyl)amino]acetic acid
CID 24756983
2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
CID 42639238

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 11245663) is 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nc(S(=O)c2ccccc2)c2ccccc2c1O.
What is the InChIKey of 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is UIUUKHDOXNLGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c21-14(22)10-19-17(24)15-16(23)12-8-4-5-9-13(12)18(20-15)26(25)11-6-2-1-3-7-11/h1-9,23H,10H2,(H,19,24)(H,21,22).
What are the key properties of 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 370.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfinyl)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 11245663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).