2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone

C15H16N2O2S — CID 106600693

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)C2CSc3ccccc3O2)cn1
InChIInChI=1S/C15H16N2O2S/c1-2-7-17-9-11(8-16-17)15(18)13-10-20-14-6-4-3-5-12(14)19-13/h3-6,8-9,13H,2,7,10H2,1H3
InChIKeyASOZDPAMVFDNKA-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.03
Rot. Bonds4

About 2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone

2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone (PubChem CID 106600693) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone
PubChem CID106600693
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)C2CSc3ccccc3O2)cn1
InChIInChI=1S/C15H16N2O2S/c1-2-7-17-9-11(8-16-17)15(18)13-10-20-14-6-4-3-5-12(14)19-13/h3-6,8-9,13H,2,7,10H2,1H3
InChIKeyASOZDPAMVFDNKA-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
3,4-dihydro-2H-chromen-4-yl-(1-propylpyrazol-4-yl)methanone
CID 65408926
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
CID 106600855
3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone
CID 105082158
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
CID 107896448
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95605801
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 106600735
(1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944048
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877119

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone (CID 106600693) is 2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)C2CSc3ccccc3O2)cn1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone?
The InChIKey is ASOZDPAMVFDNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-7-17-9-11(8-16-17)15(18)13-10-20-14-6-4-3-5-12(14)19-13/h3-6,8-9,13H,2,7,10H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone?
2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone has a molecular weight of 288.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 106600693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).