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

C16H21N3O2S — CID 1426397

IUPAC(7S)-7-tert-butyl-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(C)(C)C)C3
InChIInChI=1S/C16H21N3O2S/c1-9(20)8-19-15(21)13-11-6-5-10(16(2,3)4)7-12(11)22-14(13)17-18-19/h10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyWFGCFWRGYKEMQQ-JTQLQIEISA-N
MW319.43 g/mol
LogP2.59
Rot. Bonds2

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

(7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 1426397) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name(7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID1426397
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(7S)-7-tert-butyl-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(C)(C)C)C3
InChIInChI=1S/C16H21N3O2S/c1-9(20)8-19-15(21)13-11-6-5-10(16(2,3)4)7-12(11)22-14(13)17-18-19/h10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyWFGCFWRGYKEMQQ-JTQLQIEISA-N
XLogP2.59
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1426292
7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 3533395
(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1194025
2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N,N-dipropylacetamide
CID 7540610
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-cyclopentylacetamide
CID 3227921
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-methoxyphenyl)acetamide
CID 3227903
2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide
CID 1426321
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 5116716
(7R)-7-tert-butyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426414
(7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426391
(7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 7453942

Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of (7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 1426397) is (7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for (7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for (7S)-7-tert-butyl-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(C)(C)C)C3.
What is the InChIKey of (7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is WFGCFWRGYKEMQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-9(20)8-19-15(21)13-11-6-5-10(16(2,3)4)7-12(11)22-14(13)17-18-19/h10H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of (7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
(7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 319.43 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 1426397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).