[2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H18N2O4S — CID 66561435

IUPAC[2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(-c3csc4ccccc34)[nH]2)cc(OC)c1OC
InChIInChI=1S/C21H18N2O4S/c1-25-16-8-12(9-17(26-2)20(16)27-3)19(24)15-10-22-21(23-15)14-11-28-18-7-5-4-6-13(14)18/h4-11H,1-3H3,(H,22,23)
InChIKeyXWGWODDUGBFEMX-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.55
Rot. Bonds6

About [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 66561435) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID66561435
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name[2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(-c3csc4ccccc34)[nH]2)cc(OC)c1OC
InChIInChI=1S/C21H18N2O4S/c1-25-16-8-12(9-17(26-2)20(16)27-3)19(24)15-10-22-21(23-15)14-11-28-18-7-5-4-6-13(14)18/h4-11H,1-3H3,(H,22,23)
InChIKeyXWGWODDUGBFEMX-UHFFFAOYSA-N
XLogP4.55
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 66561435) is [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cnc(-c3csc4ccccc34)[nH]2)cc(OC)c1OC.
What is the InChIKey of [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is XWGWODDUGBFEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-25-16-8-12(9-17(26-2)20(16)27-3)19(24)15-10-22-21(23-15)14-11-28-18-7-5-4-6-13(14)18/h4-11H,1-3H3,(H,22,23).
What are the key properties of [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 394.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzothiophen-3-yl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 66561435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).