3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole

C20H14N2O4S — CID 25011571

IUPAC3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole
SMILESCOc1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cn1
InChIInChI=1S/C20H14N2O4S/c1-23-17-5-3-13(9-21-17)18-19(22-26-20(18)14-6-7-27-10-14)12-2-4-15-16(8-12)25-11-24-15/h2-10H,11H2,1H3
InChIKeyRXYYCRKGEMEYHP-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.87
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole

3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole (PubChem CID 25011571) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole
PubChem CID25011571
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole
SMILESCOc1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cn1
InChIInChI=1S/C20H14N2O4S/c1-23-17-5-3-13(9-21-17)18-19(22-26-20(18)14-6-7-27-10-14)12-2-4-15-16(8-12)25-11-24-15/h2-10H,11H2,1H3
InChIKeyRXYYCRKGEMEYHP-UHFFFAOYSA-N
XLogP4.87
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole (CID 25011571) is 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole is COc1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole?
The InChIKey is RXYYCRKGEMEYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c1-23-17-5-3-13(9-21-17)18-19(22-26-20(18)14-6-7-27-10-14)12-2-4-15-16(8-12)25-11-24-15/h2-10H,11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole?
3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole has a molecular weight of 378.41 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(6-methoxy-3-pyridinyl)-5-thiophen-3-yl-1,2-oxazole is sourced from PubChem (CID 25011571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).