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

C15H12N2O4S — CID 42639898

IUPAC2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
SMILESCc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12
InChIInChI=1S/C15H12N2O4S/c1-7-11-8-4-2-3-5-9(8)22-14(11)13(20)12(17-7)15(21)16-6-10(18)19/h2-5,20H,6H2,1H3,(H,16,21)(H,18,19)
InChIKeyFDLXDQKEHKNYEP-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.28
Rot. Bonds3

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

2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid (PubChem CID 42639898) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
PubChem CID42639898
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
SMILESCc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12
InChIInChI=1S/C15H12N2O4S/c1-7-11-8-4-2-3-5-9(8)22-14(11)13(20)12(17-7)15(21)16-6-10(18)19/h2-5,20H,6H2,1H3,(H,16,21)(H,18,19)
InChIKeyFDLXDQKEHKNYEP-UHFFFAOYSA-N
XLogP2.28
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid (CID 42639898) is 2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid is Cc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12.
What is the InChIKey of 2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
The InChIKey is FDLXDQKEHKNYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-7-11-8-4-2-3-5-9(8)22-14(11)13(20)12(17-7)15(21)16-6-10(18)19/h2-5,20H,6H2,1H3,(H,16,21)(H,18,19).
What are the key properties of 2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid?
2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid has a molecular weight of 316.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1-methyl-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 42639898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).