[3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone

C16H12N2O2S — CID 2821373

IUPAC[3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1ccc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C16H12N2O2S/c19-16(15-2-1-9-21-15)18-7-5-13(17-18)11-3-4-14-12(10-11)6-8-20-14/h1-5,7,9-10H,6,8H2
InChIKeyXERSIMMVIAGYJH-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.23
Rot. Bonds2

About [3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone

[3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2821373) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is [3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2821373
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name[3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1ccc(-c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C16H12N2O2S/c19-16(15-2-1-9-21-15)18-7-5-13(17-18)11-3-4-14-12(10-11)6-8-20-14/h1-5,7,9-10H,6,8H2
InChIKeyXERSIMMVIAGYJH-UHFFFAOYSA-N
XLogP3.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone (CID 2821373) is [3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)n1ccc(-c2ccc3c(c2)CCO3)n1.
What is the InChIKey of [3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is XERSIMMVIAGYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-16(15-2-1-9-21-15)18-7-5-13(17-18)11-3-4-14-12(10-11)6-8-20-14/h1-5,7,9-10H,6,8H2.
What are the key properties of [3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone?
[3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 296.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2821373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).