methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

C23H18ClF3N2O3S — CID 76582610

IUPACmethyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(CCl)cc32)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H18ClF3N2O3S/c1-13(15-5-3-4-6-16(15)23(25,26)27)32-19-10-20(33-21(19)22(30)31-2)29-12-28-17-8-7-14(11-24)9-18(17)29/h3-10,12-13H,11H2,1-2H3
InChIKeyBXRDGJYSXNXZCP-UHFFFAOYSA-N
MW494.92 g/mol
LogP6.77
Rot. Bonds6

About methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 76582610) has the molecular formula C23H18ClF3N2O3S and a molecular weight of 494.92 g/mol. Its IUPAC name is methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
PubChem CID76582610
Molecular FormulaC23H18ClF3N2O3S
Molecular Weight494.92 g/mol
Exact Mass494.07
IUPAC Namemethyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(CCl)cc32)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H18ClF3N2O3S/c1-13(15-5-3-4-6-16(15)23(25,26)27)32-19-10-20(33-21(19)22(30)31-2)29-12-28-17-8-7-14(11-24)9-18(17)29/h3-10,12-13H,11H2,1-2H3
InChIKeyBXRDGJYSXNXZCP-UHFFFAOYSA-N
XLogP6.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.92
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 76582610) is methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3ccc(CCl)cc32)cc1OC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The InChIKey is BXRDGJYSXNXZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O3S/c1-13(15-5-3-4-6-16(15)23(25,26)27)32-19-10-20(33-21(19)22(30)31-2)29-12-28-17-8-7-14(11-24)9-18(17)29/h3-10,12-13H,11H2,1-2H3.
What are the key properties of methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 494.92 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 76582610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).