2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole

C16H13NO2S — CID 132548149

IUPAC2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole
SMILESc1ccc(-c2cc[nH]c2-c2scc3c2OCCO3)cc1
InChIInChI=1S/C16H13NO2S/c1-2-4-11(5-3-1)12-6-7-17-14(12)16-15-13(10-20-16)18-8-9-19-15/h1-7,10,17H,8-9H2
InChIKeyBPTWERFQACRDCT-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.18
Rot. Bonds2

About 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole (PubChem CID 132548149) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole.

Molecular Properties

Compound Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole
PubChem CID132548149
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole
SMILESc1ccc(-c2cc[nH]c2-c2scc3c2OCCO3)cc1
InChIInChI=1S/C16H13NO2S/c1-2-4-11(5-3-1)12-6-7-17-14(12)16-15-13(10-20-16)18-8-9-19-15/h1-7,10,17H,8-9H2
InChIKeyBPTWERFQACRDCT-UHFFFAOYSA-N
XLogP4.18
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole?
The IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole (CID 132548149) is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole.
What is the SMILES notation for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole?
The canonical SMILES for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole is c1ccc(-c2cc[nH]c2-c2scc3c2OCCO3)cc1.
What is the InChIKey of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole?
The InChIKey is BPTWERFQACRDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-2-4-11(5-3-1)12-6-7-17-14(12)16-15-13(10-20-16)18-8-9-19-15/h1-7,10,17H,8-9H2.
What are the key properties of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole?
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole has a molecular weight of 283.35 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole is sourced from PubChem (CID 132548149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).