2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid

C12H12N2O5S — CID 54749370

IUPAC2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid
SMILESCc1csc2c(O)c(C(=O)NCC(=O)O)c(=O)n(C)c12
InChIInChI=1S/C12H12N2O5S/c1-5-4-20-10-8(5)14(2)12(19)7(9(10)17)11(18)13-3-6(15)16/h4,17H,3H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyHKWVYYOKXDAHMR-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.43
Rot. Bonds3

About 2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid

2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid (PubChem CID 54749370) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid
PubChem CID54749370
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid
SMILESCc1csc2c(O)c(C(=O)NCC(=O)O)c(=O)n(C)c12
InChIInChI=1S/C12H12N2O5S/c1-5-4-20-10-8(5)14(2)12(19)7(9(10)17)11(18)13-3-6(15)16/h4,17H,3H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyHKWVYYOKXDAHMR-UHFFFAOYSA-N
XLogP0.43
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid (CID 54749370) is 2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid is Cc1csc2c(O)c(C(=O)NCC(=O)O)c(=O)n(C)c12.
What is the InChIKey of 2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid?
The InChIKey is HKWVYYOKXDAHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-5-4-20-10-8(5)14(2)12(19)7(9(10)17)11(18)13-3-6(15)16/h4,17H,3H2,1-2H3,(H,13,18)(H,15,16).
What are the key properties of 2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid?
2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid has a molecular weight of 296.30 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 54749370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).