2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole

C17H16N2O3S — CID 56872888

IUPAC2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole
SMILESCOc1cc(-c2nccn2CCc2cccs2)cc2c1OCO2
InChIInChI=1S/C17H16N2O3S/c1-20-14-9-12(10-15-16(14)22-11-21-15)17-18-5-7-19(17)6-4-13-3-2-8-23-13/h2-3,5,7-10H,4,6,11H2,1H3
InChIKeyXRZJBMMUQIKQQU-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.59
Rot. Bonds5

About 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole

2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole (PubChem CID 56872888) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole.

Molecular Properties

Compound Name2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole
PubChem CID56872888
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole
SMILESCOc1cc(-c2nccn2CCc2cccs2)cc2c1OCO2
InChIInChI=1S/C17H16N2O3S/c1-20-14-9-12(10-15-16(14)22-11-21-15)17-18-5-7-19(17)6-4-13-3-2-8-23-13/h2-3,5,7-10H,4,6,11H2,1H3
InChIKeyXRZJBMMUQIKQQU-UHFFFAOYSA-N
XLogP3.59
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole?
The IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole (CID 56872888) is 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole.
What is the SMILES notation for 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole?
The canonical SMILES for 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole is COc1cc(-c2nccn2CCc2cccs2)cc2c1OCO2.
What is the InChIKey of 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole?
The InChIKey is XRZJBMMUQIKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-20-14-9-12(10-15-16(14)22-11-21-15)17-18-5-7-19(17)6-4-13-3-2-8-23-13/h2-3,5,7-10H,4,6,11H2,1H3.
What are the key properties of 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole?
2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole has a molecular weight of 328.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-thiophen-2-ylethyl)imidazole is sourced from PubChem (CID 56872888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).