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

C26H20FN3O4S — CID 118332638

IUPAC[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
SMILESCOc1ccc(C(=O)c2ncc(-c3ccc(CO)c(CO)c3)[nH]2)nc1-c1csc2c(F)cccc12
InChIInChI=1S/C26H20FN3O4S/c1-34-22-8-7-20(29-23(22)18-13-35-25-17(18)3-2-4-19(25)27)24(33)26-28-10-21(30-26)14-5-6-15(11-31)16(9-14)12-32/h2-10,13,31-32H,11-12H2,1H3,(H,28,30)
InChIKeyYLYIEOCSWSYSKF-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.72
Rot. Bonds7

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

[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone (PubChem CID 118332638) has the molecular formula C26H20FN3O4S and a molecular weight of 489.53 g/mol. Its IUPAC name is [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone.

Molecular Properties

Compound Name[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
PubChem CID118332638
Molecular FormulaC26H20FN3O4S
Molecular Weight489.53 g/mol
Exact Mass489.12
IUPAC Name[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone
SMILESCOc1ccc(C(=O)c2ncc(-c3ccc(CO)c(CO)c3)[nH]2)nc1-c1csc2c(F)cccc12
InChIInChI=1S/C26H20FN3O4S/c1-34-22-8-7-20(29-23(22)18-13-35-25-17(18)3-2-4-19(25)27)24(33)26-28-10-21(30-26)14-5-6-15(11-31)16(9-14)12-32/h2-10,13,31-32H,11-12H2,1H3,(H,28,30)
InChIKeyYLYIEOCSWSYSKF-UHFFFAOYSA-N
XLogP4.72
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The IUPAC name of [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone (CID 118332638) is [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone.
What is the SMILES notation for [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The canonical SMILES for [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone is COc1ccc(C(=O)c2ncc(-c3ccc(CO)c(CO)c3)[nH]2)nc1-c1csc2c(F)cccc12.
What is the InChIKey of [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
The InChIKey is YLYIEOCSWSYSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4S/c1-34-22-8-7-20(29-23(22)18-13-35-25-17(18)3-2-4-19(25)27)24(33)26-28-10-21(30-26)14-5-6-15(11-31)16(9-14)12-32/h2-10,13,31-32H,11-12H2,1H3,(H,28,30).
What are the key properties of [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone?
[5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone has a molecular weight of 489.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,4-bis(hydroxymethyl)phenyl]-1H-imidazol-2-yl]-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]methanone is sourced from PubChem (CID 118332638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).