2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one

C17H14O3S — CID 79424465

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2CC1C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14O3S/c18-17-12-6-2-1-5-11(12)9-14(17)15-10-21(19,20)16-8-4-3-7-13(15)16/h1-8,14-15H,9-10H2
InChIKeyAAXGTXTZUTYKAN-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.61
Rot. Bonds1

About 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one (PubChem CID 79424465) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one
PubChem CID79424465
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2CC1C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14O3S/c18-17-12-6-2-1-5-11(12)9-14(17)15-10-21(19,20)16-8-4-3-7-13(15)16/h1-8,14-15H,9-10H2
InChIKeyAAXGTXTZUTYKAN-UHFFFAOYSA-N
XLogP2.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one (CID 79424465) is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one is O=C1c2ccccc2CC1C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one?
The InChIKey is AAXGTXTZUTYKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c18-17-12-6-2-1-5-11(12)9-14(17)15-10-21(19,20)16-8-4-3-7-13(15)16/h1-8,14-15H,9-10H2.
What are the key properties of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one?
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one has a molecular weight of 298.36 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 79424465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).