2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid

C9H11N3O4S — CID 139035316

IUPAC2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid
SMILESCCN1C=CC=C2C1=NS(=O)(=O)N2CC(=O)O
InChIInChI=1S/C9H11N3O4S/c1-2-11-5-3-4-7-9(11)10-17(15,16)12(7)6-8(13)14/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyKQHSUZSZFYAPOW-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.24
Rot. Bonds3

About 2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid

2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid (PubChem CID 139035316) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid
PubChem CID139035316
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid
SMILESCCN1C=CC=C2C1=NS(=O)(=O)N2CC(=O)O
InChIInChI=1S/C9H11N3O4S/c1-2-11-5-3-4-7-9(11)10-17(15,16)12(7)6-8(13)14/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyKQHSUZSZFYAPOW-UHFFFAOYSA-N
XLogP-0.24
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(tetrazol-5-ylidene)-1-pyridinyl]acetic acid
CID 102508547
2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid
CID 3257804
2-(3-ethyl-2H-imidazol-1-yl)acetic acid
CID 89172390
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[(2Z,5Z,8Z,11Z)-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododeca-2,5,8,11-tetraen-1-yl]acetic acid
CID 141341834
2-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]acetic acid
CID 119171374
2-(6-bromo-3-ethyl-2-oxoimidazo[4,5-b]pyridin-1-yl)acetic acid
CID 58380641
2-[5-(1-ethyl-4-pyridinylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 11970892
2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 39826171
(4S,5S)-1,3-diethyl-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one
CID 789461
2-(3-ethyl-5-methylpyrazol-1-yl)acetic acid
CID 83635686
2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid
CID 82093591

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid?
The IUPAC name of 2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid (CID 139035316) is 2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid?
The canonical SMILES for 2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid is CCN1C=CC=C2C1=NS(=O)(=O)N2CC(=O)O.
What is the InChIKey of 2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid?
The InChIKey is KQHSUZSZFYAPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-2-11-5-3-4-7-9(11)10-17(15,16)12(7)6-8(13)14/h3-5H,2,6H2,1H3,(H,13,14).
What are the key properties of 2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid?
2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid has a molecular weight of 257.27 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-1-yl)acetic acid is sourced from PubChem (CID 139035316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).