3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole

C22H14N2O3S — CID 24761296

IUPAC3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole
SMILESc1cc2cc(-c3c(-c4ccc5c(c4)OCO5)noc3-c3ccsc3)ccc2[nH]1
InChIInChI=1S/C22H14N2O3S/c1-3-17-13(5-7-23-17)9-14(1)20-21(24-27-22(20)16-6-8-28-11-16)15-2-4-18-19(10-15)26-12-25-18/h1-11,23H,12H2
InChIKeyVDUWUDNNQOTQJY-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.95
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole

3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole (PubChem CID 24761296) has the molecular formula C22H14N2O3S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole
PubChem CID24761296
Molecular FormulaC22H14N2O3S
Molecular Weight386.43 g/mol
Exact Mass386.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole
SMILESc1cc2cc(-c3c(-c4ccc5c(c4)OCO5)noc3-c3ccsc3)ccc2[nH]1
InChIInChI=1S/C22H14N2O3S/c1-3-17-13(5-7-23-17)9-14(1)20-21(24-27-22(20)16-6-8-28-11-16)15-2-4-18-19(10-15)26-12-25-18/h1-11,23H,12H2
InChIKeyVDUWUDNNQOTQJY-UHFFFAOYSA-N
XLogP5.95
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole (CID 24761296) is 3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole is c1cc2cc(-c3c(-c4ccc5c(c4)OCO5)noc3-c3ccsc3)ccc2[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole?
The InChIKey is VDUWUDNNQOTQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3S/c1-3-17-13(5-7-23-17)9-14(1)20-21(24-27-22(20)16-6-8-28-11-16)15-2-4-18-19(10-15)26-12-25-18/h1-11,23H,12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole?
3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole has a molecular weight of 386.43 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(1H-indol-5-yl)-5-thiophen-3-yl-1,2-oxazole is sourced from PubChem (CID 24761296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).