4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C16H14O3S2 — CID 147988678

IUPAC4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1Cc2cccc(-c3cccc4c3CCS4(=O)=O)c2C1
InChIInChI=1S/C16H14O3S2/c17-20-9-11-3-1-4-13(15(11)10-20)12-5-2-6-16-14(12)7-8-21(16,18)19/h1-6H,7-10H2
InChIKeyIUPYNORXVUFZBB-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.45
Rot. Bonds1

About 4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 147988678) has the molecular formula C16H14O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID147988678
Molecular FormulaC16H14O3S2
Molecular Weight318.42 g/mol
Exact Mass318.04
IUPAC Name4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1Cc2cccc(-c3cccc4c3CCS4(=O)=O)c2C1
InChIInChI=1S/C16H14O3S2/c17-20-9-11-3-1-4-13(15(11)10-20)12-5-2-6-16-14(12)7-8-21(16,18)19/h1-6H,7-10H2
InChIKeyIUPYNORXVUFZBB-UHFFFAOYSA-N
XLogP2.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 147988678) is 4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1Cc2cccc(-c3cccc4c3CCS4(=O)=O)c2C1.
What is the InChIKey of 4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is IUPYNORXVUFZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S2/c17-20-9-11-3-1-4-13(15(11)10-20)12-5-2-6-16-14(12)7-8-21(16,18)19/h1-6H,7-10H2.
What are the key properties of 4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 318.42 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 147988678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).