methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate

C21H15Cl2FN2O4S — CID 91280528

IUPACmethyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2nc3cc(Cl)c(F)cc3[nH]2)cc1O[C@H](C)c1cccc(O)c1Cl
InChIInChI=1S/C21H15Cl2FN2O4S/c1-9(10-4-3-5-15(27)18(10)23)30-16-8-17(31-19(16)21(28)29-2)20-25-13-6-11(22)12(24)7-14(13)26-20/h3-9,27H,1-2H3,(H,25,26)/t9-/m1/s1
InChIKeySDVIMSMGVCJQEZ-SECBINFHSA-N
MW481.33 g/mol
LogP6.37
Rot. Bonds5

About methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate

methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate (PubChem CID 91280528) has the molecular formula C21H15Cl2FN2O4S and a molecular weight of 481.33 g/mol. Its IUPAC name is methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
PubChem CID91280528
Molecular FormulaC21H15Cl2FN2O4S
Molecular Weight481.33 g/mol
Exact Mass480.01
IUPAC Namemethyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2nc3cc(Cl)c(F)cc3[nH]2)cc1O[C@H](C)c1cccc(O)c1Cl
InChIInChI=1S/C21H15Cl2FN2O4S/c1-9(10-4-3-5-15(27)18(10)23)30-16-8-17(31-19(16)21(28)29-2)20-25-13-6-11(22)12(24)7-14(13)26-20/h3-9,27H,1-2H3,(H,25,26)/t9-/m1/s1
InChIKeySDVIMSMGVCJQEZ-SECBINFHSA-N
XLogP6.37
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
CID 68569985
methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 68573336
methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 71147666
methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 143587377
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-imidazol-1-ylthiophene-2-carboxylate
CID 59553958
5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole
CID 167958019
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate
CID 66730324
methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate
CID 89441235
5-chloro-6-fluoro-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1H-benzimidazole
CID 136929686
methyl 3-amino-5-(2-chloro-6-fluorophenyl)thiophene-2-carboxylate
CID 43155527
methyl 3-amino-5-(3-chloro-2-fluorophenyl)thiophene-2-carboxylate
CID 81266303
methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate
CID 178097875

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate (CID 91280528) is methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2nc3cc(Cl)c(F)cc3[nH]2)cc1O[C@H](C)c1cccc(O)c1Cl.
What is the InChIKey of methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate?
The InChIKey is SDVIMSMGVCJQEZ-SECBINFHSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O4S/c1-9(10-4-3-5-15(27)18(10)23)30-16-8-17(31-19(16)21(28)29-2)20-25-13-6-11(22)12(24)7-14(13)26-20/h3-9,27H,1-2H3,(H,25,26)/t9-/m1/s1.
What are the key properties of methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate?
methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate has a molecular weight of 481.33 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 91280528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).