(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol

C21H17ClFN3O2S — CID 90320804

IUPAC(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol
SMILESCOc1cc(C(O)c2cc(-c3ccnc(C)c3)sc2-c2ncc[nH]2)c(F)cc1Cl
InChIInChI=1S/C21H17ClFN3O2S/c1-11-7-12(3-4-24-11)18-9-14(20(29-18)21-25-5-6-26-21)19(27)13-8-17(28-2)15(22)10-16(13)23/h3-10,19,27H,1-2H3,(H,25,26)
InChIKeyIISFPJWYFNEDMI-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.39
Rot. Bonds5

About (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol

(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol (PubChem CID 90320804) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol.

Molecular Properties

Compound Name(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol
PubChem CID90320804
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC Name(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol
SMILESCOc1cc(C(O)c2cc(-c3ccnc(C)c3)sc2-c2ncc[nH]2)c(F)cc1Cl
InChIInChI=1S/C21H17ClFN3O2S/c1-11-7-12(3-4-24-11)18-9-14(20(29-18)21-25-5-6-26-21)19(27)13-8-17(28-2)15(22)10-16(13)23/h3-10,19,27H,1-2H3,(H,25,26)
InChIKeyIISFPJWYFNEDMI-UHFFFAOYSA-N
XLogP5.39
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol?
The IUPAC name of (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol (CID 90320804) is (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol.
What is the SMILES notation for (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol?
The canonical SMILES for (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol is COc1cc(C(O)c2cc(-c3ccnc(C)c3)sc2-c2ncc[nH]2)c(F)cc1Cl.
What is the InChIKey of (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol?
The InChIKey is IISFPJWYFNEDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c1-11-7-12(3-4-24-11)18-9-14(20(29-18)21-25-5-6-26-21)19(27)13-8-17(28-2)15(22)10-16(13)23/h3-10,19,27H,1-2H3,(H,25,26).
What are the key properties of (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol?
(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol has a molecular weight of 429.90 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-(2-methyl-4-pyridinyl)thiophen-3-yl]methanol is sourced from PubChem (CID 90320804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).