2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide

C23H21N5O2S — CID 44641206

IUPAC2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
SMILESCC1CCc2c(sc3nnn(CC(=O)N/N=C/c4cccc5ccccc45)c(=O)c23)C1
InChIInChI=1S/C23H21N5O2S/c1-14-9-10-18-19(11-14)31-22-21(18)23(30)28(27-26-22)13-20(29)25-24-12-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,12,14H,9-11,13H2,1H3,(H,25,29)/b24-12+
InChIKeyKAWGXNSDRBIHJU-WYMPLXKRSA-N
MW431.52 g/mol
LogP3.28
Rot. Bonds4

About 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide (PubChem CID 44641206) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
PubChem CID44641206
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
SMILESCC1CCc2c(sc3nnn(CC(=O)N/N=C/c4cccc5ccccc45)c(=O)c23)C1
InChIInChI=1S/C23H21N5O2S/c1-14-9-10-18-19(11-14)31-22-21(18)23(30)28(27-26-22)13-20(29)25-24-12-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,12,14H,9-11,13H2,1H3,(H,25,29)/b24-12+
InChIKeyKAWGXNSDRBIHJU-WYMPLXKRSA-N
XLogP3.28
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 46300766
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 46300772
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7453876
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 46300784
N-(2,3-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1194006
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide
CID 1194043
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135676594
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-(2,5-dimethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 4189165
N-[2,6-di(propan-2-yl)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1194031
methyl 4-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetyl]amino]benzoate
CID 7540662
ethyl 2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 16957659

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
The IUPAC name of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide (CID 44641206) is 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide is CC1CCc2c(sc3nnn(CC(=O)N/N=C/c4cccc5ccccc45)c(=O)c23)C1.
What is the InChIKey of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
The InChIKey is KAWGXNSDRBIHJU-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-14-9-10-18-19(11-14)31-22-21(18)23(30)28(27-26-22)13-20(29)25-24-12-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,12,14H,9-11,13H2,1H3,(H,25,29)/b24-12+.
What are the key properties of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide has a molecular weight of 431.52 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide is sourced from PubChem (CID 44641206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).