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

C21H24N4O2S — CID 7540872

IUPAC(2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
SMILESCCc1cccc(C)c1NC(=O)[C@H](C)n1nnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H24N4O2S/c1-4-14-9-7-8-12(2)18(14)22-19(26)13(3)25-21(27)17-15-10-5-6-11-16(15)28-20(17)23-24-25/h7-9,13H,4-6,10-11H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyLZNLBBWUMUTXRM-ZDUSSCGKSA-N
MW396.52 g/mol
LogP3.80
Rot. Bonds4

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

(2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide (PubChem CID 7540872) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
PubChem CID7540872
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
SMILESCCc1cccc(C)c1NC(=O)[C@H](C)n1nnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H24N4O2S/c1-4-14-9-7-8-12(2)18(14)22-19(26)13(3)25-21(27)17-15-10-5-6-11-16(15)28-20(17)23-24-25/h7-9,13H,4-6,10-11H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyLZNLBBWUMUTXRM-ZDUSSCGKSA-N
XLogP3.80
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,6-diethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 7540843
(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-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 7540909
(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
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-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)butanoic acid
CID 82019422
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-phenylpropanamide
CID 44641175
(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
(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 7730536
(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
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112785327
N-(4-ethoxyphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 44641161

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide?
The IUPAC name of (2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide (CID 7540872) is (2S)-N-(2-ethyl-6-methylphenyl)-2-(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-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide?
The canonical SMILES for (2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide is CCc1cccc(C)c1NC(=O)[C@H](C)n1nnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of (2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide?
The InChIKey is LZNLBBWUMUTXRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-14-9-7-8-12(2)18(14)22-19(26)13(3)25-21(27)17-15-10-5-6-11-16(15)28-20(17)23-24-25/h7-9,13H,4-6,10-11H2,1-3H3,(H,22,26)/t13-/m0/s1.
What are the key properties of (2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide?
(2S)-N-(2-ethyl-6-methylphenyl)-2-(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 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-ethyl-6-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide is sourced from PubChem (CID 7540872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).