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

C20H22FN3OS — CID 1426391

IUPAC(7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC(C)(C)[C@H]1CCc2c(sc3nnn(Cc4ccccc4F)c(=O)c23)C1
InChIInChI=1S/C20H22FN3OS/c1-20(2,3)13-8-9-14-16(10-13)26-18-17(14)19(25)24(23-22-18)11-12-6-4-5-7-15(12)21/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1
InChIKeyJWVYZFBTRKAUPH-ZDUSSCGKSA-N
MW371.48 g/mol
LogP4.19
Rot. Bonds2

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

(7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 1426391) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is (7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name(7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID1426391
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name(7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC(C)(C)[C@H]1CCc2c(sc3nnn(Cc4ccccc4F)c(=O)c23)C1
InChIInChI=1S/C20H22FN3OS/c1-20(2,3)13-8-9-14-16(10-13)26-18-17(14)19(25)24(23-22-18)11-12-6-4-5-7-15(12)21/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1
InChIKeyJWVYZFBTRKAUPH-ZDUSSCGKSA-N
XLogP4.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
2-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzonitrile
CID 7746977
7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 3533395
(7R)-7-tert-butyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426414
(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
2-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1426292
(7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426397
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-[(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
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-cyclopentylacetamide
CID 3227921
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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of (7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 1426391) is (7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for (7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is CC(C)(C)[C@H]1CCc2c(sc3nnn(Cc4ccccc4F)c(=O)c23)C1.
What is the InChIKey of (7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is JWVYZFBTRKAUPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-20(2,3)13-8-9-14-16(10-13)26-18-17(14)19(25)24(23-22-18)11-12-6-4-5-7-15(12)21/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
(7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 371.48 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 1426391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).