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

C28H32FN3O5SSi — CID 90061793

IUPACN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2cnc(-c3csc4c(F)cccc34)n2COCC[Si](C)(C)C)cc1OC
InChIInChI=1S/C28H32FN3O5SSi/c1-35-24-10-9-18(13-25(24)36-2)28(34)31-15-23(33)22-14-30-27(32(22)17-37-11-12-39(3,4)5)20-16-38-26-19(20)7-6-8-21(26)29/h6-10,13-14,16H,11-12,15,17H2,1-5H3,(H,31,34)
InChIKeyPINAJRGWCZEKLV-UHFFFAOYSA-N
MW569.73 g/mol
LogP5.85
Rot. Bonds12

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

N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061793) has the molecular formula C28H32FN3O5SSi and a molecular weight of 569.73 g/mol. Its IUPAC name is N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061793
Molecular FormulaC28H32FN3O5SSi
Molecular Weight569.73 g/mol
Exact Mass569.18
IUPAC NameN-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2cnc(-c3csc4c(F)cccc34)n2COCC[Si](C)(C)C)cc1OC
InChIInChI=1S/C28H32FN3O5SSi/c1-35-24-10-9-18(13-25(24)36-2)28(34)31-15-23(33)22-14-30-27(32(22)17-37-11-12-39(3,4)5)20-16-38-26-19(20)7-6-8-21(26)29/h6-10,13-14,16H,11-12,15,17H2,1-5H3,(H,31,34)
InChIKeyPINAJRGWCZEKLV-UHFFFAOYSA-N
XLogP5.85
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061793) is N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2cnc(-c3csc4c(F)cccc34)n2COCC[Si](C)(C)C)cc1OC.
What is the InChIKey of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is PINAJRGWCZEKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5SSi/c1-35-24-10-9-18(13-25(24)36-2)28(34)31-15-23(33)22-14-30-27(32(22)17-37-11-12-39(3,4)5)20-16-38-26-19(20)7-6-8-21(26)29/h6-10,13-14,16H,11-12,15,17H2,1-5H3,(H,31,34).
What are the key properties of N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 569.73 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).