1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone

C17H17NO2S — CID 72925180

IUPAC1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(C2CCCO2)s1)N1Cc2ccccc2C1
InChIInChI=1S/C17H17NO2S/c19-17(18-10-12-4-1-2-5-13(12)11-18)16-8-7-15(21-16)14-6-3-9-20-14/h1-2,4-5,7-8,14H,3,6,9-11H2
InChIKeyYJLBXVWFCBRGEV-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.76
Rot. Bonds2

About 1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone

1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone (PubChem CID 72925180) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone
PubChem CID72925180
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(C2CCCO2)s1)N1Cc2ccccc2C1
InChIInChI=1S/C17H17NO2S/c19-17(18-10-12-4-1-2-5-13(12)11-18)16-8-7-15(21-16)14-6-3-9-20-14/h1-2,4-5,7-8,14H,3,6,9-11H2
InChIKeyYJLBXVWFCBRGEV-UHFFFAOYSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone (CID 72925180) is 1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone is O=C(c1ccc(C2CCCO2)s1)N1Cc2ccccc2C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone?
The InChIKey is YJLBXVWFCBRGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-17(18-10-12-4-1-2-5-13(12)11-18)16-8-7-15(21-16)14-6-3-9-20-14/h1-2,4-5,7-8,14H,3,6,9-11H2.
What are the key properties of 1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone?
1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone has a molecular weight of 299.39 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[5-(oxolan-2-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 72925180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).