ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate

C24H21F3N2O4S — CID 24720785

IUPACethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OC)c(C(F)(F)F)c1)n2Cc1ccco1
InChIInChI=1S/C24H21F3N2O4S/c1-3-32-22(30)16-7-8-20-19(12-16)28-23(29(20)13-17-5-4-10-33-17)34-14-15-6-9-21(31-2)18(11-15)24(25,26)27/h4-12H,3,13-14H2,1-2H3
InChIKeyQCUDCSPAZKJBIS-UHFFFAOYSA-N
MW490.50 g/mol
LogP6.17
Rot. Bonds8

About ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 24720785) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID24720785
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Nameethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OC)c(C(F)(F)F)c1)n2Cc1ccco1
InChIInChI=1S/C24H21F3N2O4S/c1-3-32-22(30)16-7-8-20-19(12-16)28-23(29(20)13-17-5-4-10-33-17)34-14-15-6-9-21(31-2)18(11-15)24(25,26)27/h4-12H,3,13-14H2,1-2H3
InChIKeyQCUDCSPAZKJBIS-UHFFFAOYSA-N
XLogP6.17
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (CID 24720785) is ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(OC)c(C(F)(F)F)c1)n2Cc1ccco1.
What is the InChIKey of ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is QCUDCSPAZKJBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c1-3-32-22(30)16-7-8-20-19(12-16)28-23(29(20)13-17-5-4-10-33-17)34-14-15-6-9-21(31-2)18(11-15)24(25,26)27/h4-12H,3,13-14H2,1-2H3.
What are the key properties of ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 490.50 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(furan-2-ylmethyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 24720785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).