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

C21H16Cl2N2O4S — CID 68569985

IUPACmethyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(Cl)cc32)cc1O[C@H](C)c1cccc(O)c1Cl
InChIInChI=1S/C21H16Cl2N2O4S/c1-11(13-4-3-5-16(26)19(13)23)29-17-9-18(30-20(17)21(27)28-2)25-10-24-14-7-6-12(22)8-15(14)25/h3-11,26H,1-2H3/t11-/m1/s1
InChIKeyDNCUKAXMOHYRID-LLVKDONJSA-N
MW463.34 g/mol
LogP6.03
Rot. Bonds5

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

methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate (PubChem CID 68569985) has the molecular formula C21H16Cl2N2O4S and a molecular weight of 463.34 g/mol. Its IUPAC name is methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
PubChem CID68569985
Molecular FormulaC21H16Cl2N2O4S
Molecular Weight463.34 g/mol
Exact Mass462.02
IUPAC Namemethyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(Cl)cc32)cc1O[C@H](C)c1cccc(O)c1Cl
InChIInChI=1S/C21H16Cl2N2O4S/c1-11(13-4-3-5-16(26)19(13)23)29-17-9-18(30-20(17)21(27)28-2)25-10-24-14-7-6-12(22)8-15(14)25/h3-11,26H,1-2H3/t11-/m1/s1
InChIKeyDNCUKAXMOHYRID-LLVKDONJSA-N
XLogP6.03
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate (CID 68569985) is methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3ccc(Cl)cc32)cc1O[C@H](C)c1cccc(O)c1Cl.
What is the InChIKey of methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate?
The InChIKey is DNCUKAXMOHYRID-LLVKDONJSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4S/c1-11(13-4-3-5-16(26)19(13)23)29-17-9-18(30-20(17)21(27)28-2)25-10-24-14-7-6-12(22)8-15(14)25/h3-11,26H,1-2H3/t11-/m1/s1.
What are the key properties of methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate?
methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate has a molecular weight of 463.34 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68569985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).