3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine

C19H14N4O4S2 — CID 173174787

IUPAC3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine
SMILESc1cc2c(cn1)OC(c1cc3c(cn1)OCC(c1cc4c(nn1)OCCS4)O3)S2
InChIInChI=1S/C19H14N4O4S2/c1-2-20-7-14-16(1)29-19(27-14)11-5-12-13(8-21-11)25-9-15(26-12)10-6-17-18(23-22-10)24-3-4-28-17/h1-2,5-8,15,19H,3-4,9H2
InChIKeyCBMAPIBOOBJISN-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.45
Rot. Bonds2

About 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine

3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine (PubChem CID 173174787) has the molecular formula C19H14N4O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine.

Molecular Properties

Compound Name3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine
PubChem CID173174787
Molecular FormulaC19H14N4O4S2
Molecular Weight426.48 g/mol
Exact Mass426.05
IUPAC Name3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine
SMILESc1cc2c(cn1)OC(c1cc3c(cn1)OCC(c1cc4c(nn1)OCCS4)O3)S2
InChIInChI=1S/C19H14N4O4S2/c1-2-20-7-14-16(1)29-19(27-14)11-5-12-13(8-21-11)25-9-15(26-12)10-6-17-18(23-22-10)24-3-4-28-17/h1-2,5-8,15,19H,3-4,9H2
InChIKeyCBMAPIBOOBJISN-UHFFFAOYSA-N
XLogP3.45
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine?
The IUPAC name of 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine (CID 173174787) is 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine.
What is the SMILES notation for 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine?
The canonical SMILES for 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine is c1cc2c(cn1)OC(c1cc3c(cn1)OCC(c1cc4c(nn1)OCCS4)O3)S2.
What is the InChIKey of 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine?
The InChIKey is CBMAPIBOOBJISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S2/c1-2-20-7-14-16(1)29-19(27-14)11-5-12-13(8-21-11)25-9-15(26-12)10-6-17-18(23-22-10)24-3-4-28-17/h1-2,5-8,15,19H,3-4,9H2.
What are the key properties of 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine?
3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine has a molecular weight of 426.48 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-([1,3]oxathiolo[5,4-c]pyridin-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-2-yl]-6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine is sourced from PubChem (CID 173174787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).