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

C17H14N3O3S- — CID 4150973

IUPAC4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate
SMILESO=C([O-])c1ccc(Cn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C17H15N3O3S/c21-16-14-12-3-1-2-4-13(12)24-15(14)18-19-20(16)9-10-5-7-11(8-6-10)17(22)23/h5-8H,1-4,9H2,(H,22,23)/p-1
InChIKeyJKKOUYGBFCDGQI-UHFFFAOYSA-M
MW340.38 g/mol
LogP1.14
Rot. Bonds3

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

4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate (PubChem CID 4150973) has the molecular formula C17H14N3O3S- and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate.

Molecular Properties

Compound Name4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate
PubChem CID4150973
Molecular FormulaC17H14N3O3S-
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate
SMILESO=C([O-])c1ccc(Cn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C17H15N3O3S/c21-16-14-12-3-1-2-4-13(12)24-15(14)18-19-20(16)9-10-5-7-11(8-6-10)17(22)23/h5-8H,1-4,9H2,(H,22,23)/p-1
InChIKeyJKKOUYGBFCDGQI-UHFFFAOYSA-M
XLogP1.14
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate with MolForge

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Related Compounds

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate
CID 4105727
3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4996058
3-(2-oxo-2-thiophen-2-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 7540776
(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733639
propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate
CID 1194039
2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione
CID 21000367
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
ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 1194070
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7453878
3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 937062
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate?
The IUPAC name of 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate (CID 4150973) is 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate.
What is the SMILES notation for 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate?
The canonical SMILES for 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate is O=C([O-])c1ccc(Cn2nnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate?
The InChIKey is JKKOUYGBFCDGQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O3S/c21-16-14-12-3-1-2-4-13(12)24-15(14)18-19-20(16)9-10-5-7-11(8-6-10)17(22)23/h5-8H,1-4,9H2,(H,22,23)/p-1.
What are the key properties of 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate?
4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate has a molecular weight of 340.38 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate is sourced from PubChem (CID 4150973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).