(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one

C13H15N3O2S — CID 1194025

IUPAC(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C13H15N3O2S/c1-7-3-4-9-10(5-7)19-12-11(9)13(18)16(15-14-12)6-8(2)17/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyRUVXSDCTIXRDCQ-ZETCQYMHSA-N
MW277.35 g/mol
LogP1.57
Rot. Bonds2

About (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one

(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 1194025) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID1194025
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C13H15N3O2S/c1-7-3-4-9-10(5-7)19-12-11(9)13(18)16(15-14-12)6-8(2)17/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyRUVXSDCTIXRDCQ-ZETCQYMHSA-N
XLogP1.57
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one with MolForge

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Related Compounds

(7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426397
3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 2944829
(7R)-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733644
ethyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetate
CID 733185
(7R)-7-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1434571
N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1193754
7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4117531
methyl 4-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetyl]amino]benzoate
CID 7540662
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide
CID 1194043
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7453876
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(3-methylphenyl)acetamide
CID 2793203
N-(2,5-dimethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 4189165

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 1194025) is (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is CC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C)C3.
What is the InChIKey of (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is RUVXSDCTIXRDCQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-7-3-4-9-10(5-7)19-12-11(9)13(18)16(15-14-12)6-8(2)17/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 277.35 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 1194025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).