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

C17H16ClN3OS — CID 733639

IUPAC(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESC[C@H]1CCc2c(sc3nnn(Cc4ccc(Cl)cc4)c(=O)c23)C1
InChIInChI=1S/C17H16ClN3OS/c1-10-2-7-13-14(8-10)23-16-15(13)17(22)21(20-19-16)9-11-3-5-12(18)6-4-11/h3-6,10H,2,7-9H2,1H3/t10-/m0/s1
InChIKeyBMHMMWVDTIFPIE-JTQLQIEISA-N
MW345.86 g/mol
LogP3.68
Rot. Bonds2

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

(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 733639) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is (7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID733639
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESC[C@H]1CCc2c(sc3nnn(Cc4ccc(Cl)cc4)c(=O)c23)C1
InChIInChI=1S/C17H16ClN3OS/c1-10-2-7-13-14(8-10)23-16-15(13)17(22)21(20-19-16)9-11-3-5-12(18)6-4-11/h3-6,10H,2,7-9H2,1H3/t10-/m0/s1
InChIKeyBMHMMWVDTIFPIE-JTQLQIEISA-N
XLogP3.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733656
(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1193790
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
3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4194371
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
(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
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1194025
N-(5-chloro-2-methylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 4189299
7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4117531
N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1182115

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of (7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 733639) is (7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for (7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for (7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is C[C@H]1CCc2c(sc3nnn(Cc4ccc(Cl)cc4)c(=O)c23)C1.
What is the InChIKey of (7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is BMHMMWVDTIFPIE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-10-2-7-13-14(8-10)23-16-15(13)17(22)21(20-19-16)9-11-3-5-12(18)6-4-11/h3-6,10H,2,7-9H2,1H3/t10-/m0/s1.
What are the key properties of (7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 345.86 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 733639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).