methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate

C22H19ClN2O6S2 — CID 68573336

IUPACmethyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(S(C)(=O)=O)cc32)cc1OC(C)c1cccc(O)c1Cl
InChIInChI=1S/C22H19ClN2O6S2/c1-12(14-5-4-6-17(26)20(14)23)31-18-10-19(32-21(18)22(27)30-2)25-11-24-15-8-7-13(9-16(15)25)33(3,28)29/h4-12,26H,1-3H3
InChIKeyWSHKZDGXLSKQLT-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.78
Rot. Bonds6

About methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate

methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate (PubChem CID 68573336) has the molecular formula C22H19ClN2O6S2 and a molecular weight of 506.99 g/mol. Its IUPAC name is methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate
PubChem CID68573336
Molecular FormulaC22H19ClN2O6S2
Molecular Weight506.99 g/mol
Exact Mass506.04
IUPAC Namemethyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(S(C)(=O)=O)cc32)cc1OC(C)c1cccc(O)c1Cl
InChIInChI=1S/C22H19ClN2O6S2/c1-12(14-5-4-6-17(26)20(14)23)31-18-10-19(32-21(18)22(27)30-2)25-11-24-15-8-7-13(9-16(15)25)33(3,28)29/h4-12,26H,1-3H3
InChIKeyWSHKZDGXLSKQLT-UHFFFAOYSA-N
XLogP4.78
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 71147666
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 76582596
methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 68711652
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 76582610
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 69094517
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(1,1-difluoroethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 89371821
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821045
methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate
CID 143592286
3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 68568805
methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate
CID 143424705
tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate
CID 59821051

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate (CID 68573336) is methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3ccc(S(C)(=O)=O)cc32)cc1OC(C)c1cccc(O)c1Cl.
What is the InChIKey of methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate?
The InChIKey is WSHKZDGXLSKQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O6S2/c1-12(14-5-4-6-17(26)20(14)23)31-18-10-19(32-21(18)22(27)30-2)25-11-24-15-8-7-13(9-16(15)25)33(3,28)29/h4-12,26H,1-3H3.
What are the key properties of methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate?
methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate has a molecular weight of 506.99 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 68573336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).