N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide

C22H18FN3O4S — CID 90061790

IUPACN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2cnc(-c3csc4c(F)cccc34)[nH]2)cc1OC
InChIInChI=1S/C22H18FN3O4S/c1-29-18-7-6-12(8-19(18)30-2)22(28)25-10-17(27)16-9-24-21(26-16)14-11-31-20-13(14)4-3-5-15(20)23/h3-9,11H,10H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyNCAIGXXVOCNKEM-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.06
Rot. Bonds7

About N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061790) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061790
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC NameN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2cnc(-c3csc4c(F)cccc34)[nH]2)cc1OC
InChIInChI=1S/C22H18FN3O4S/c1-29-18-7-6-12(8-19(18)30-2)22(28)25-10-17(27)16-9-24-21(26-16)14-11-31-20-13(14)4-3-5-15(20)23/h3-9,11H,10H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyNCAIGXXVOCNKEM-UHFFFAOYSA-N
XLogP4.06
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide 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 N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061790) is N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2cnc(-c3csc4c(F)cccc34)[nH]2)cc1OC.
What is the InChIKey of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is NCAIGXXVOCNKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-29-18-7-6-12(8-19(18)30-2)22(28)25-10-17(27)16-9-24-21(26-16)14-11-31-20-13(14)4-3-5-15(20)23/h3-9,11H,10H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 439.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-5-yl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).