2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid

C17H13N3O4S — CID 11772647

IUPAC2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Sc2ccccn2)c2ccccc2c1O
InChIInChI=1S/C17H13N3O4S/c21-13(22)9-19-16(24)14-15(23)10-5-1-2-6-11(10)17(20-14)25-12-7-3-4-8-18-12/h1-8,23H,9H2,(H,19,24)(H,21,22)
InChIKeyXJYQDVMYOMTXBF-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.30
Rot. Bonds5

About 2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid

2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 11772647) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID11772647
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Sc2ccccn2)c2ccccc2c1O
InChIInChI=1S/C17H13N3O4S/c21-13(22)9-19-16(24)14-15(23)10-5-1-2-6-11(10)17(20-14)25-12-7-3-4-8-18-12/h1-8,23H,9H2,(H,19,24)(H,21,22)
InChIKeyXJYQDVMYOMTXBF-UHFFFAOYSA-N
XLogP2.30
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid (CID 11772647) is 2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1nc(Sc2ccccn2)c2ccccc2c1O.
What is the InChIKey of 2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is XJYQDVMYOMTXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c21-13(22)9-19-16(24)14-15(23)10-5-1-2-6-11(10)17(20-14)25-12-7-3-4-8-18-12/h1-8,23H,9H2,(H,19,24)(H,21,22).
What are the key properties of 2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid?
2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 355.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1-pyridin-2-ylsulfanylisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 11772647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).