1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone

C21H17NO2S — CID 118149914

IUPAC1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1sccc1-c1ccc(C2=Nc3ccc(C)cc3OC2)cc1
InChIInChI=1S/C21H17NO2S/c1-13-3-8-18-20(11-13)24-12-19(22-18)16-6-4-15(5-7-16)17-9-10-25-21(17)14(2)23/h3-11H,12H2,1-2H3
InChIKeySPWWQCQRJRJOKQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.44
Rot. Bonds3

About 1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone

1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone (PubChem CID 118149914) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone
PubChem CID118149914
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1sccc1-c1ccc(C2=Nc3ccc(C)cc3OC2)cc1
InChIInChI=1S/C21H17NO2S/c1-13-3-8-18-20(11-13)24-12-19(22-18)16-6-4-15(5-7-16)17-9-10-25-21(17)14(2)23/h3-11H,12H2,1-2H3
InChIKeySPWWQCQRJRJOKQ-UHFFFAOYSA-N
XLogP5.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone (CID 118149914) is 1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone is CC(=O)c1sccc1-c1ccc(C2=Nc3ccc(C)cc3OC2)cc1.
What is the InChIKey of 1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone?
The InChIKey is SPWWQCQRJRJOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-13-3-8-18-20(11-13)24-12-19(22-18)16-6-4-15(5-7-16)17-9-10-25-21(17)14(2)23/h3-11H,12H2,1-2H3.
What are the key properties of 1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone?
1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 118149914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).