methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate

C24H25F3N2O2S — CID 66778478

IUPACmethyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(c2sc3cc(C(F)(F)F)cnc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C24H25F3N2O2S/c1-14-20-19(12-17(13-28-20)24(25,26)27)32-22(14)21(15-6-4-3-5-7-15)29-18-10-8-16(9-11-18)23(30)31-2/h8-13,15,21,29H,3-7H2,1-2H3
InChIKeyKYRJEDKIRIBFMN-UHFFFAOYSA-N
MW462.54 g/mol
LogP7.14
Rot. Bonds5

About methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate

methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate (PubChem CID 66778478) has the molecular formula C24H25F3N2O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate
PubChem CID66778478
Molecular FormulaC24H25F3N2O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Namemethyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(c2sc3cc(C(F)(F)F)cnc3c2C)C2CCCCC2)cc1
InChIInChI=1S/C24H25F3N2O2S/c1-14-20-19(12-17(13-28-20)24(25,26)27)32-22(14)21(15-6-4-3-5-7-15)29-18-10-8-16(9-11-18)23(30)31-2/h8-13,15,21,29H,3-7H2,1-2H3
InChIKeyKYRJEDKIRIBFMN-UHFFFAOYSA-N
XLogP7.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate?
The IUPAC name of methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate (CID 66778478) is methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate?
The canonical SMILES for methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate is COC(=O)c1ccc(NC(c2sc3cc(C(F)(F)F)cnc3c2C)C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate?
The InChIKey is KYRJEDKIRIBFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O2S/c1-14-20-19(12-17(13-28-20)24(25,26)27)32-22(14)21(15-6-4-3-5-7-15)29-18-10-8-16(9-11-18)23(30)31-2/h8-13,15,21,29H,3-7H2,1-2H3.
What are the key properties of methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate?
methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate has a molecular weight of 462.54 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoate is sourced from PubChem (CID 66778478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).