1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

C15H16N2O2S — CID 106600796

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)C2CSc3ccccc3O2)cn1
InChIInChI=1S/C15H16N2O2S/c1-17-9-11(8-16-17)6-7-12(18)14-10-20-15-5-3-2-4-13(15)19-14/h2-5,8-9,14H,6-7,10H2,1H3
InChIKeyGBWOMDXDPSRAEL-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.48
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 106600796) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID106600796
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)C2CSc3ccccc3O2)cn1
InChIInChI=1S/C15H16N2O2S/c1-17-9-11(8-16-17)6-7-12(18)14-10-20-15-5-3-2-4-13(15)19-14/h2-5,8-9,14H,6-7,10H2,1H3
InChIKeyGBWOMDXDPSRAEL-UHFFFAOYSA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
(2R)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95277407
2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone
CID 106600693
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
CID 106600845
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122156323
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600819
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 106600644
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 106600843
1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea
CID 166243055
2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667
1-[(3S)-3-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 124594923

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one (CID 106600796) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)C2CSc3ccccc3O2)cn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is GBWOMDXDPSRAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-17-9-11(8-16-17)6-7-12(18)14-10-20-15-5-3-2-4-13(15)19-14/h2-5,8-9,14H,6-7,10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 288.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 106600796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).