[4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone

C32H34FN3O5SSi — CID 90061920

IUPAC[4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
SMILESCOc1ccc(-c2cn(COCC[Si](C)(C)C)c(C(=O)c3ccc(OC)c(-c4csc5c(F)cccc45)n3)n2)cc1OC
InChIInChI=1S/C32H34FN3O5SSi/c1-38-26-12-10-20(16-28(26)40-3)25-17-36(19-41-14-15-43(4,5)6)32(35-25)30(37)24-11-13-27(39-2)29(34-24)22-18-42-31-21(22)8-7-9-23(31)33/h7-13,16-18H,14-15,19H2,1-6H3
InChIKeyXRBIXNMSMSOZAJ-UHFFFAOYSA-N
MW619.79 g/mol
LogP7.53
Rot. Bonds12

About [4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone

[4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone (PubChem CID 90061920) has the molecular formula C32H34FN3O5SSi and a molecular weight of 619.79 g/mol. Its IUPAC name is [4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
PubChem CID90061920
Molecular FormulaC32H34FN3O5SSi
Molecular Weight619.79 g/mol
Exact Mass619.20
IUPAC Name[4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
SMILESCOc1ccc(-c2cn(COCC[Si](C)(C)C)c(C(=O)c3ccc(OC)c(-c4csc5c(F)cccc45)n3)n2)cc1OC
InChIInChI=1S/C32H34FN3O5SSi/c1-38-26-12-10-20(16-28(26)40-3)25-17-36(19-41-14-15-43(4,5)6)32(35-25)30(37)24-11-13-27(39-2)29(34-24)22-18-42-31-21(22)8-7-9-23(31)33/h7-13,16-18H,14-15,19H2,1-6H3
InChIKeyXRBIXNMSMSOZAJ-UHFFFAOYSA-N
XLogP7.53
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The IUPAC name of [4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone (CID 90061920) is [4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone.
What is the SMILES notation for [4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The canonical SMILES for [4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone is COc1ccc(-c2cn(COCC[Si](C)(C)C)c(C(=O)c3ccc(OC)c(-c4csc5c(F)cccc45)n3)n2)cc1OC.
What is the InChIKey of [4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The InChIKey is XRBIXNMSMSOZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5SSi/c1-38-26-12-10-20(16-28(26)40-3)25-17-36(19-41-14-15-43(4,5)6)32(35-25)30(37)24-11-13-27(39-2)29(34-24)22-18-42-31-21(22)8-7-9-23(31)33/h7-13,16-18H,14-15,19H2,1-6H3.
What are the key properties of [4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
[4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone has a molecular weight of 619.79 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone is sourced from PubChem (CID 90061920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).