methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate

C27H21ClN2O3S — CID 69094517

IUPACmethyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4ccccc4)ccc32)cc1OC(C)c1ccccc1Cl
InChIInChI=1S/C27H21ClN2O3S/c1-17(20-10-6-7-11-21(20)28)33-24-15-25(34-26(24)27(31)32-2)30-16-29-22-14-19(12-13-23(22)30)18-8-4-3-5-9-18/h3-17H,1-2H3
InChIKeyKIQNKCZHDRUJEW-UHFFFAOYSA-N
MW489.00 g/mol
LogP7.33
Rot. Bonds6

About methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate

methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate (PubChem CID 69094517) has the molecular formula C27H21ClN2O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate
PubChem CID69094517
Molecular FormulaC27H21ClN2O3S
Molecular Weight489.00 g/mol
Exact Mass488.10
IUPAC Namemethyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4ccccc4)ccc32)cc1OC(C)c1ccccc1Cl
InChIInChI=1S/C27H21ClN2O3S/c1-17(20-10-6-7-11-21(20)28)33-24-15-25(34-26(24)27(31)32-2)30-16-29-22-14-19(12-13-23(22)30)18-8-4-3-5-9-18/h3-17H,1-2H3
InChIKeyKIQNKCZHDRUJEW-UHFFFAOYSA-N
XLogP7.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate (CID 69094517) is methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(-c4ccccc4)ccc32)cc1OC(C)c1ccccc1Cl.
What is the InChIKey of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate?
The InChIKey is KIQNKCZHDRUJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O3S/c1-17(20-10-6-7-11-21(20)28)33-24-15-25(34-26(24)27(31)32-2)30-16-29-22-14-19(12-13-23(22)30)18-8-4-3-5-9-18/h3-17H,1-2H3.
What are the key properties of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate?
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate has a molecular weight of 489.00 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 69094517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).