methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate

C25H21ClN4O4S — CID 71147666

IUPACmethyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(C)c1cccc(O)c1Cl
InChIInChI=1S/C25H21ClN4O4S/c1-14(17-5-4-6-20(31)23(17)26)34-21-10-22(35-24(21)25(32)33-3)30-13-27-18-9-15(7-8-19(18)30)16-11-28-29(2)12-16/h4-14,31H,1-3H3
InChIKeyXLDKXDQXLJMJSQ-UHFFFAOYSA-N
MW508.99 g/mol
LogP5.77
Rot. Bonds6

About methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate

methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 71147666) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
PubChem CID71147666
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Namemethyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(C)c1cccc(O)c1Cl
InChIInChI=1S/C25H21ClN4O4S/c1-14(17-5-4-6-20(31)23(17)26)34-21-10-22(35-24(21)25(32)33-3)30-13-27-18-9-15(7-8-19(18)30)16-11-28-29(2)12-16/h4-14,31H,1-3H3
InChIKeyXLDKXDQXLJMJSQ-UHFFFAOYSA-N
XLogP5.77
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.99
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate (CID 71147666) is methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(C)c1cccc(O)c1Cl.
What is the InChIKey of methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The InChIKey is XLDKXDQXLJMJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-14(17-5-4-6-20(31)23(17)26)34-21-10-22(35-24(21)25(32)33-3)30-13-27-18-9-15(7-8-19(18)30)16-11-28-29(2)12-16/h4-14,31H,1-3H3.
What are the key properties of methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 508.99 g/mol, XLogP of 5.77, 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-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 71147666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).