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

C17H15N3O3S — CID 733672

IUPAC4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid
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)
InChIKeyJKKOUYGBFCDGQI-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.48
Rot. Bonds3

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

4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid (PubChem CID 733672) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid
PubChem CID733672
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid
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)
InChIKeyJKKOUYGBFCDGQI-UHFFFAOYSA-N
XLogP2.48
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
4-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 1892693
4-[(5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 992628
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
Methyl 3-{[7-(tert-butyl)-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 16014302
Isopropyl 3-{[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 16014325
Methyl 4-{[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 1631506
Propyl 4-{[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 16014327
4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 724907
Isopropyl 4-{[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 1194071
4-({11-Methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-4-yl}methyl)benzoic acid
CID 2937751
4-(2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid
CID 10542325

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]benzoic acid?
The IUPAC name of 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid (CID 733672) is 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid 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]benzoic acid?
The InChIKey is JKKOUYGBFCDGQI-UHFFFAOYSA-N. 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).
What are the key properties of 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid?
4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid has a molecular weight of 341.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]benzoic acid is sourced from PubChem (CID 733672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).