1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone

C14H13NO2S — CID 59261272

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCOc2ccccc21
InChIInChI=1S/C14H13NO2S/c16-14(9-11-5-8-18-10-11)15-6-7-17-13-4-2-1-3-12(13)15/h1-5,8,10H,6-7,9H2
InChIKeyXWDGPCVQACMVEL-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.72
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone (PubChem CID 59261272) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone
PubChem CID59261272
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCOc2ccccc21
InChIInChI=1S/C14H13NO2S/c16-14(9-11-5-8-18-10-11)15-6-7-17-13-4-2-1-3-12(13)15/h1-5,8,10H,6-7,9H2
InChIKeyXWDGPCVQACMVEL-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone (CID 59261272) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCOc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone?
The InChIKey is XWDGPCVQACMVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-14(9-11-5-8-18-10-11)15-6-7-17-13-4-2-1-3-12(13)15/h1-5,8,10H,6-7,9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone has a molecular weight of 259.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-3-ylethanone is sourced from PubChem (CID 59261272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).