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

C13H9NO2S — CID 683130

IUPAC6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one
SMILESCc1ccc2nc(-c3cccs3)oc(=O)c2c1
InChIInChI=1S/C13H9NO2S/c1-8-4-5-10-9(7-8)13(15)16-12(14-10)11-3-2-6-17-11/h2-7H,1H3
InChIKeyFXCBAGCPTOYYJE-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.22
Rot. Bonds1

About 6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one

6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one (PubChem CID 683130) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one
PubChem CID683130
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one
SMILESCc1ccc2nc(-c3cccs3)oc(=O)c2c1
InChIInChI=1S/C13H9NO2S/c1-8-4-5-10-9(7-8)13(15)16-12(14-10)11-3-2-6-17-11/h2-7H,1H3
InChIKeyFXCBAGCPTOYYJE-UHFFFAOYSA-N
XLogP3.22
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one?
The IUPAC name of 6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one (CID 683130) is 6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one?
The canonical SMILES for 6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one is Cc1ccc2nc(-c3cccs3)oc(=O)c2c1.
What is the InChIKey of 6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one?
The InChIKey is FXCBAGCPTOYYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c1-8-4-5-10-9(7-8)13(15)16-12(14-10)11-3-2-6-17-11/h2-7H,1H3.
What are the key properties of 6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one?
6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one has a molecular weight of 243.29 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-thiophen-2-yl-3,1-benzoxazin-4-one is sourced from PubChem (CID 683130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).