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

C18H19N3OS — CID 1193790

IUPAC(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCc1cccc(Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c1
InChIInChI=1S/C18H19N3OS/c1-11-4-3-5-13(8-11)10-21-18(22)16-14-7-6-12(2)9-15(14)23-17(16)19-20-21/h3-5,8,12H,6-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyYLALFQWVCNYZFL-LBPRGKRZSA-N
MW325.44 g/mol
LogP3.33
Rot. Bonds2

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

(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 1193790) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is (7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID1193790
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCc1cccc(Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c1
InChIInChI=1S/C18H19N3OS/c1-11-4-3-5-13(8-11)10-21-18(22)16-14-7-6-12(2)9-15(14)23-17(16)19-20-21/h3-5,8,12H,6-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyYLALFQWVCNYZFL-LBPRGKRZSA-N
XLogP3.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4194371
(7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733656
(7R)-7-tert-butyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426414
(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733639
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-ethyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide
CID 7540669
N-ethyl-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide
CID 7540674
(7R)-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733644
3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 2944829
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
N-(2,4-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 993079
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-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of (7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 1193790) is (7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for (7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for (7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is Cc1cccc(Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c1.
What is the InChIKey of (7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is YLALFQWVCNYZFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-11-4-3-5-13(8-11)10-21-18(22)16-14-7-6-12(2)9-15(14)23-17(16)19-20-21/h3-5,8,12H,6-7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 325.44 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 1193790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).