2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate

C11H10N3O3S- — CID 4105727

IUPAC2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate
SMILESO=C([O-])Cn1nnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C11H11N3O3S/c15-8(16)5-14-11(17)9-6-3-1-2-4-7(6)18-10(9)12-13-14/h1-5H2,(H,15,16)/p-1
InChIKeyICIOUJXPXSENES-UHFFFAOYSA-M
MW264.29 g/mol
LogP-0.52
Rot. Bonds2

About 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate (PubChem CID 4105727) has the molecular formula C11H10N3O3S- and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate.

Molecular Properties

Compound Name2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate
PubChem CID4105727
Molecular FormulaC11H10N3O3S-
Molecular Weight264.29 g/mol
Exact Mass264.04
IUPAC Name2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate
SMILESO=C([O-])Cn1nnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C11H11N3O3S/c15-8(16)5-14-11(17)9-6-3-1-2-4-7(6)18-10(9)12-13-14/h1-5H2,(H,15,16)/p-1
InChIKeyICIOUJXPXSENES-UHFFFAOYSA-M
XLogP-0.52
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(3-oxo-8-thia-4,5,6-triazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)acetate
CID 57341693
4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate
CID 4150973
3-(2-oxo-2-thiophen-2-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 7540776
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7453878
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 28527423
3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 937062
ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 1194070
2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione
CID 21000367
3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4996058
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 1434644
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)butanoic acid
CID 82019422
(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1194025

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate?
The IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate (CID 4105727) is 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate.
What is the SMILES notation for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate?
The canonical SMILES for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate is O=C([O-])Cn1nnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate?
The InChIKey is ICIOUJXPXSENES-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N3O3S/c15-8(16)5-14-11(17)9-6-3-1-2-4-7(6)18-10(9)12-13-14/h1-5H2,(H,15,16)/p-1.
What are the key properties of 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate?
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate has a molecular weight of 264.29 g/mol, XLogP of -0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate is sourced from PubChem (CID 4105727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).