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

C32H34FN3O5SSi — CID 123916190

IUPAC[2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
SMILESCOc1ccc(C(=O)c2cnc(-c3ccc(CO)c(CO)c3)n2COCC[Si](C)(C)C)nc1-c1csc2c(F)cccc12
InChIInChI=1S/C32H34FN3O5SSi/c1-40-28-11-10-26(35-29(28)24-18-42-31-23(24)6-5-7-25(31)33)30(39)27-15-34-32(36(27)19-41-12-13-43(2,3)4)20-8-9-21(16-37)22(14-20)17-38/h5-11,14-15,18,37-38H,12-13,16-17,19H2,1-4H3
InChIKeyAFGFNVNHAGJUQJ-UHFFFAOYSA-N
MW619.79 g/mol
LogP6.50
Rot. Bonds12

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

[2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone (PubChem CID 123916190) has the molecular formula C32H34FN3O5SSi and a molecular weight of 619.79 g/mol. Its IUPAC name is [2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
PubChem CID123916190
Molecular FormulaC32H34FN3O5SSi
Molecular Weight619.79 g/mol
Exact Mass619.20
IUPAC Name[2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
SMILESCOc1ccc(C(=O)c2cnc(-c3ccc(CO)c(CO)c3)n2COCC[Si](C)(C)C)nc1-c1csc2c(F)cccc12
InChIInChI=1S/C32H34FN3O5SSi/c1-40-28-11-10-26(35-29(28)24-18-42-31-23(24)6-5-7-25(31)33)30(39)27-15-34-32(36(27)19-41-12-13-43(2,3)4)20-8-9-21(16-37)22(14-20)17-38/h5-11,14-15,18,37-38H,12-13,16-17,19H2,1-4H3
InChIKeyAFGFNVNHAGJUQJ-UHFFFAOYSA-N
XLogP6.50
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 56.50
H-Bond Donors ≤ 52
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 [2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The IUPAC name of [2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone (CID 123916190) is [2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone.
What is the SMILES notation for [2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The canonical SMILES for [2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone is COc1ccc(C(=O)c2cnc(-c3ccc(CO)c(CO)c3)n2COCC[Si](C)(C)C)nc1-c1csc2c(F)cccc12.
What is the InChIKey of [2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The InChIKey is AFGFNVNHAGJUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5SSi/c1-40-28-11-10-26(35-29(28)24-18-42-31-23(24)6-5-7-25(31)33)30(39)27-15-34-32(36(27)19-41-12-13-43(2,3)4)20-8-9-21(16-37)22(14-20)17-38/h5-11,14-15,18,37-38H,12-13,16-17,19H2,1-4H3.
What are the key properties of [2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
[2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone has a molecular weight of 619.79 g/mol, XLogP of 6.50, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-bis(hydroxymethyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone is sourced from PubChem (CID 123916190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).