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

C23H23F3N2O2S — CID 66777849

IUPAC4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid
SMILESCc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)sc2cc(C(F)(F)F)cnc12
InChIInChI=1S/C23H23F3N2O2S/c1-13-19-18(11-16(12-27-19)23(24,25)26)31-21(13)20(14-5-3-2-4-6-14)28-17-9-7-15(8-10-17)22(29)30/h7-12,14,20,28H,2-6H2,1H3,(H,29,30)
InChIKeyOOYCNMXHHMIPBN-UHFFFAOYSA-N
MW448.51 g/mol
LogP7.06
Rot. Bonds5

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

4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid (PubChem CID 66777849) has the molecular formula C23H23F3N2O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid
PubChem CID66777849
Molecular FormulaC23H23F3N2O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC Name4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid
SMILESCc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)sc2cc(C(F)(F)F)cnc12
InChIInChI=1S/C23H23F3N2O2S/c1-13-19-18(11-16(12-27-19)23(24,25)26)31-21(13)20(14-5-3-2-4-6-14)28-17-9-7-15(8-10-17)22(29)30/h7-12,14,20,28H,2-6H2,1H3,(H,29,30)
InChIKeyOOYCNMXHHMIPBN-UHFFFAOYSA-N
XLogP7.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid (CID 66777849) is 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid is Cc1c(C(Nc2ccc(C(=O)O)cc2)C2CCCCC2)sc2cc(C(F)(F)F)cnc12.
What is the InChIKey of 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid?
The InChIKey is OOYCNMXHHMIPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2S/c1-13-19-18(11-16(12-27-19)23(24,25)26)31-21(13)20(14-5-3-2-4-6-14)28-17-9-7-15(8-10-17)22(29)30/h7-12,14,20,28H,2-6H2,1H3,(H,29,30).
What are the key properties of 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid?
4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid has a molecular weight of 448.51 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[3-methyl-6-(trifluoromethyl)thieno[3,2-b]pyridin-2-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 66777849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).