1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one

C13H11N3OS — CID 102283304

IUPAC1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one
SMILESCN1N=C(c2cccs2)C(=O)Nc2ccccc21
InChIInChI=1S/C13H11N3OS/c1-16-10-6-3-2-5-9(10)14-13(17)12(15-16)11-7-4-8-18-11/h2-8H,1H3,(H,14,17)
InChIKeyPXUIIHNISAFRTB-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.54
Rot. Bonds1

About 1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one

1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one (PubChem CID 102283304) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one.

Molecular Properties

Compound Name1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one
PubChem CID102283304
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one
SMILESCN1N=C(c2cccs2)C(=O)Nc2ccccc21
InChIInChI=1S/C13H11N3OS/c1-16-10-6-3-2-5-9(10)14-13(17)12(15-16)11-7-4-8-18-11/h2-8H,1H3,(H,14,17)
InChIKeyPXUIIHNISAFRTB-UHFFFAOYSA-N
XLogP2.54
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 137219354
4-fluoro-2-methyl-5-thiophen-2-yl-1H-pyrazol-3-one
CID 102224523
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
CID 55998672
3-thiophen-2-yl-1,4-diazaspiro[4.5]dec-3-en-2-one
CID 22424916
3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one
CID 54352801
2-methyl-4-thiophen-2-ylphthalazin-1-one
CID 17487388
4,6-dithiophen-2-yl-1H-1,3,5-triazin-2-one
CID 137099069
4,4-dimethyl-2-thiophen-2-yl-1H-imidazol-5-one
CID 106953389
4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 51476599
(2Z)-2-(3-thiophen-2-yl-1H-quinoxalin-2-ylidene)acetate
CID 6894784
4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-one
CID 18444156
6-hydroxy-5-methyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-3-one
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one?
The IUPAC name of 1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one (CID 102283304) is 1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one.
What is the SMILES notation for 1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one?
The canonical SMILES for 1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one is CN1N=C(c2cccs2)C(=O)Nc2ccccc21.
What is the InChIKey of 1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one?
The InChIKey is PXUIIHNISAFRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-16-10-6-3-2-5-9(10)14-13(17)12(15-16)11-7-4-8-18-11/h2-8H,1H3,(H,14,17).
What are the key properties of 1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one?
1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one has a molecular weight of 257.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-thiophen-2-yl-5H-1,2,5-benzotriazepin-4-one is sourced from PubChem (CID 102283304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).