2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid

C10H13NO5S2 — CID 19027001

IUPAC2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid
SMILESCCC1C(O)c2ccsc2S(=O)(=O)N1CC(=O)O
InChIInChI=1S/C10H13NO5S2/c1-2-7-9(14)6-3-4-17-10(6)18(15,16)11(7)5-8(12)13/h3-4,7,9,14H,2,5H2,1H3,(H,12,13)
InChIKeyWHZQOQZXGGXWKH-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.65
Rot. Bonds3

About 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid

2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid (PubChem CID 19027001) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid
PubChem CID19027001
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC Name2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid
SMILESCCC1C(O)c2ccsc2S(=O)(=O)N1CC(=O)O
InChIInChI=1S/C10H13NO5S2/c1-2-7-9(14)6-3-4-17-10(6)18(15,16)11(7)5-8(12)13/h3-4,7,9,14H,2,5H2,1H3,(H,12,13)
InChIKeyWHZQOQZXGGXWKH-UHFFFAOYSA-N
XLogP0.65
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid?
The IUPAC name of 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid (CID 19027001) is 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid.
What is the SMILES notation for 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid?
The canonical SMILES for 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid is CCC1C(O)c2ccsc2S(=O)(=O)N1CC(=O)O.
What is the InChIKey of 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid?
The InChIKey is WHZQOQZXGGXWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S2/c1-2-7-9(14)6-3-4-17-10(6)18(15,16)11(7)5-8(12)13/h3-4,7,9,14H,2,5H2,1H3,(H,12,13).
What are the key properties of 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid?
2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid has a molecular weight of 291.35 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-2-yl)acetic acid is sourced from PubChem (CID 19027001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).