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

C19H20N4O2S — CID 7540909

IUPAC(2S)-N-(2-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
SMILESCc1ccccc1NC(=O)[C@H](C)n1nnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H20N4O2S/c1-11-7-3-5-9-14(11)20-17(24)12(2)23-19(25)16-13-8-4-6-10-15(13)26-18(16)21-22-23/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyPAZHYDBVHAOGGA-LBPRGKRZSA-N
MW368.46 g/mol
LogP3.24
Rot. Bonds3

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

(2S)-N-(2-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide (PubChem CID 7540909) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-N-(2-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-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
PubChem CID7540909
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(2S)-N-(2-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
SMILESCc1ccccc1NC(=O)[C@H](C)n1nnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H20N4O2S/c1-11-7-3-5-9-14(11)20-17(24)12(2)23-19(25)16-13-8-4-6-10-15(13)26-18(16)21-22-23/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyPAZHYDBVHAOGGA-LBPRGKRZSA-N
XLogP3.24
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S)-N-(2,6-diethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 7540843
(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
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-phenylpropanamide
CID 44641175
(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
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-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788
(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-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)butanoic acid
CID 82019422
(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
(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
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7453878

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-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-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide (CID 7540909) is (2S)-N-(2-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-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-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide is Cc1ccccc1NC(=O)[C@H](C)n1nnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of (2S)-N-(2-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide?
The InChIKey is PAZHYDBVHAOGGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-11-7-3-5-9-14(11)20-17(24)12(2)23-19(25)16-13-8-4-6-10-15(13)26-18(16)21-22-23/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,20,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(2-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide?
(2S)-N-(2-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide has a molecular weight of 368.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide is sourced from PubChem (CID 7540909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).