2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone

C15H16N2OS — CID 114197954

IUPAC2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)n1nccc1C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C15H16N2OS/c1-10(2)17-12(7-8-16-17)15(18)14-9-11-5-3-4-6-13(11)19-14/h3-8,10,14H,9H2,1-2H3
InChIKeyRFEQYTYSUINKBO-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.36
Rot. Bonds3

About 2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone

2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 114197954) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone
PubChem CID114197954
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)n1nccc1C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C15H16N2OS/c1-10(2)17-12(7-8-16-17)15(18)14-9-11-5-3-4-6-13(11)19-14/h3-8,10,14H,9H2,1-2H3
InChIKeyRFEQYTYSUINKBO-UHFFFAOYSA-N
XLogP3.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone (CID 114197954) is 2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone is CC(C)n1nccc1C(=O)C1Cc2ccccc2S1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone?
The InChIKey is RFEQYTYSUINKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10(2)17-12(7-8-16-17)15(18)14-9-11-5-3-4-6-13(11)19-14/h3-8,10,14H,9H2,1-2H3.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone?
2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 272.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-yl-(2-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 114197954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).