7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline

C14H9NO2S — CID 25058391

IUPAC7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline
SMILESc1cc(-c2cc3cc4c(cc3cn2)OCO4)cs1
InChIInChI=1S/C14H9NO2S/c1-2-18-7-9(1)12-3-10-4-13-14(17-8-16-13)5-11(10)6-15-12/h1-7H,8H2
InChIKeyIFFTYEAWTGRYMF-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.69
Rot. Bonds1

About 7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline

7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 25058391) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID25058391
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline
SMILESc1cc(-c2cc3cc4c(cc3cn2)OCO4)cs1
InChIInChI=1S/C14H9NO2S/c1-2-18-7-9(1)12-3-10-4-13-14(17-8-16-13)5-11(10)6-15-12/h1-7H,8H2
InChIKeyIFFTYEAWTGRYMF-UHFFFAOYSA-N
XLogP3.69
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline (CID 25058391) is 7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline is c1cc(-c2cc3cc4c(cc3cn2)OCO4)cs1.
What is the InChIKey of 7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is IFFTYEAWTGRYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S/c1-2-18-7-9(1)12-3-10-4-13-14(17-8-16-13)5-11(10)6-15-12/h1-7H,8H2.
What are the key properties of 7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline?
7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 255.30 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiophen-3-yl-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 25058391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).