2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid

C15H9N3O4S — CID 42639413

IUPAC2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
SMILESN#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12
InChIInChI=1S/C15H9N3O4S/c16-5-8-11-7-3-1-2-4-9(7)23-14(11)13(21)12(18-8)15(22)17-6-10(19)20/h1-4,21H,6H2,(H,17,22)(H,19,20)
InChIKeyAOZVZXJYRHDPER-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.84
Rot. Bonds3

About 2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid

2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid (PubChem CID 42639413) has the molecular formula C15H9N3O4S and a molecular weight of 327.32 g/mol. Its IUPAC name is 2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
PubChem CID42639413
Molecular FormulaC15H9N3O4S
Molecular Weight327.32 g/mol
Exact Mass327.03
IUPAC Name2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
SMILESN#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12
InChIInChI=1S/C15H9N3O4S/c16-5-8-11-7-3-1-2-4-9(7)23-14(11)13(21)12(18-8)15(22)17-6-10(19)20/h1-4,21H,6H2,(H,17,22)(H,19,20)
InChIKeyAOZVZXJYRHDPER-UHFFFAOYSA-N
XLogP1.84
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid (CID 42639413) is 2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid is N#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12.
What is the InChIKey of 2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The InChIKey is AOZVZXJYRHDPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O4S/c16-5-8-11-7-3-1-2-4-9(7)23-14(11)13(21)12(18-8)15(22)17-6-10(19)20/h1-4,21H,6H2,(H,17,22)(H,19,20).
What are the key properties of 2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid has a molecular weight of 327.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyano-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 42639413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).