methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate

C21H15ClF3N3O3S — CID 67416832

IUPACmethyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(Cn3cc(C(O)(c4ccccc4)C(F)(F)F)nn3)ccc2c1Cl
InChIInChI=1S/C21H15ClF3N3O3S/c1-31-19(29)18-17(22)14-8-7-12(9-15(14)32-18)10-28-11-16(26-27-28)20(30,21(23,24)25)13-5-3-2-4-6-13/h2-9,11,30H,10H2,1H3
InChIKeyOWWCJWVXQDKEAO-UHFFFAOYSA-N
MW481.88 g/mol
LogP4.78
Rot. Bonds5

About methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 67416832) has the molecular formula C21H15ClF3N3O3S and a molecular weight of 481.88 g/mol. Its IUPAC name is methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate
PubChem CID67416832
Molecular FormulaC21H15ClF3N3O3S
Molecular Weight481.88 g/mol
Exact Mass481.05
IUPAC Namemethyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(Cn3cc(C(O)(c4ccccc4)C(F)(F)F)nn3)ccc2c1Cl
InChIInChI=1S/C21H15ClF3N3O3S/c1-31-19(29)18-17(22)14-8-7-12(9-15(14)32-18)10-28-11-16(26-27-28)20(30,21(23,24)25)13-5-3-2-4-6-13/h2-9,11,30H,10H2,1H3
InChIKeyOWWCJWVXQDKEAO-UHFFFAOYSA-N
XLogP4.78
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.88
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate (CID 67416832) is methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(Cn3cc(C(O)(c4ccccc4)C(F)(F)F)nn3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is OWWCJWVXQDKEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3S/c1-31-19(29)18-17(22)14-8-7-12(9-15(14)32-18)10-28-11-16(26-27-28)20(30,21(23,24)25)13-5-3-2-4-6-13/h2-9,11,30H,10H2,1H3.
What are the key properties of methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 481.88 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 67416832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).