(2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide

C21H24N4O2S — CID 7746925

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)n2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c1
InChIInChI=1S/C21H24N4O2S/c1-11-5-7-13(3)16(9-11)22-19(26)14(4)25-21(27)18-15-8-6-12(2)10-17(15)28-20(18)23-24-25/h5,7,9,12,14H,6,8,10H2,1-4H3,(H,22,26)/t12-,14-/m0/s1
InChIKeyLYFDGFIVDDYSRE-JSGCOSHPSA-N
MW396.52 g/mol
LogP3.79
Rot. Bonds3

About (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide

(2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide (PubChem CID 7746925) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
PubChem CID7746925
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)n2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c1
InChIInChI=1S/C21H24N4O2S/c1-11-5-7-13(3)16(9-11)22-19(26)14(4)25-21(27)18-15-8-6-12(2)10-17(15)28-20(18)23-24-25/h5,7,9,12,14H,6,8,10H2,1-4H3,(H,22,26)/t12-,14-/m0/s1
InChIKeyLYFDGFIVDDYSRE-JSGCOSHPSA-N
XLogP3.79
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 44641163
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-phenylpropanamide
CID 44641175
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
(2S)-N-(4-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
CID 7746937
(2R)-N-(2-ethyl-6-methylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
CID 7746898
(2S)-N-(2,6-diethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
CID 7746872
(2S)-N-(4-methoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide
CID 7746914
(2S)-N-(2-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 7540909
N-(4-ethoxyphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 44641161
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-(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
(2S)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7710879

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide (CID 7746925) is (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide is Cc1ccc(C)c(NC(=O)[C@H](C)n2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?
The InChIKey is LYFDGFIVDDYSRE-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-11-5-7-13(3)16(9-11)22-19(26)14(4)25-21(27)18-15-8-6-12(2)10-17(15)28-20(18)23-24-25/h5,7,9,12,14H,6,8,10H2,1-4H3,(H,22,26)/t12-,14-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide?
(2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide has a molecular weight of 396.52 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]propanamide is sourced from PubChem (CID 7746925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).