1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one

C13H11NO2S — CID 101409668

IUPAC1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one
SMILESCN1c2ccccc2C(=O)OC1c1cccs1
InChIInChI=1S/C13H11NO2S/c1-14-10-6-3-2-5-9(10)13(15)16-12(14)11-7-4-8-17-11/h2-8,12H,1H3
InChIKeyVHJCATJYZQPIJH-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.05
Rot. Bonds1

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

1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one (PubChem CID 101409668) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one
PubChem CID101409668
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one
SMILESCN1c2ccccc2C(=O)OC1c1cccs1
InChIInChI=1S/C13H11NO2S/c1-14-10-6-3-2-5-9(10)13(15)16-12(14)11-7-4-8-17-11/h2-8,12H,1H3
InChIKeyVHJCATJYZQPIJH-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorobenzoyl)-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one
CID 3545361
1,3-dimethyl-2-thiophen-2-yl-2H-benzimidazole
CID 677364
3-thiophen-2-yl-3,4-dihydroisochromen-1-one
CID 2752697
(3R)-1,3-dimethyl-4,1-benzoxazepine-2,5-dione
CID 643298
(3R,4S)-1-methyl-4-phenyl-3-thiophen-2-ylazetidin-2-one
CID 122372877
2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554
2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
CID 3239870
(2S,3R)-1-methyl-2-propan-2-yl-3-thiophen-2-yl-2,3-dihydroindole
CID 102368959
4,5-difluoro-3-thiophen-2-yl-3H-2-benzofuran-1-one
CID 175077497
3-methyl-5-phenyl-2-thiophen-2-ylimidazolidin-4-one
CID 115282367
1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402222
2-thiophen-2-yl-3-(thiophen-2-ylmethylidene)chromen-4-one
CID 4319233

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one?
The IUPAC name of 1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one (CID 101409668) is 1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one.
What is the SMILES notation for 1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one?
The canonical SMILES for 1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one is CN1c2ccccc2C(=O)OC1c1cccs1.
What is the InChIKey of 1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one?
The InChIKey is VHJCATJYZQPIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-14-10-6-3-2-5-9(10)13(15)16-12(14)11-7-4-8-17-11/h2-8,12H,1H3.
What are the key properties of 1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one?
1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one has a molecular weight of 245.30 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one is sourced from PubChem (CID 101409668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).