methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate

C24H26F3NO2S — CID 142164223

IUPACmethyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCCC(CCN(C)Cc1ccccc1)c1c(C(=O)OC)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H26F3NO2S/c1-4-17(12-13-28(2)15-16-8-6-5-7-9-16)21-19-11-10-18(24(25,26)27)14-20(19)31-22(21)23(29)30-3/h5-11,14,17H,4,12-13,15H2,1-3H3
InChIKeyRRLFFRSMDQFEMH-UHFFFAOYSA-N
MW449.54 g/mol
LogP6.72
Rot. Bonds8

About methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate

methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 142164223) has the molecular formula C24H26F3NO2S and a molecular weight of 449.54 g/mol. Its IUPAC name is methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID142164223
Molecular FormulaC24H26F3NO2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Namemethyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCCC(CCN(C)Cc1ccccc1)c1c(C(=O)OC)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H26F3NO2S/c1-4-17(12-13-28(2)15-16-8-6-5-7-9-16)21-19-11-10-18(24(25,26)27)14-20(19)31-22(21)23(29)30-3/h5-11,14,17H,4,12-13,15H2,1-3H3
InChIKeyRRLFFRSMDQFEMH-UHFFFAOYSA-N
XLogP6.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 142164223) is methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate is CCC(CCN(C)Cc1ccccc1)c1c(C(=O)OC)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is RRLFFRSMDQFEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO2S/c1-4-17(12-13-28(2)15-16-8-6-5-7-9-16)21-19-11-10-18(24(25,26)27)14-20(19)31-22(21)23(29)30-3/h5-11,14,17H,4,12-13,15H2,1-3H3.
What are the key properties of methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 449.54 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[benzyl(methyl)amino]pentan-3-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 142164223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).