ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid

C46H32F6N2O4S2 — CID 87301863

IUPACethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.O=C(O)c1cccc(-c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C24H18F3NO2S.C22H14F3NO2S/c1-2-30-23(29)17-7-4-6-16(13-17)20-9-10-28-21-14-19(31-22(20)21)12-15-5-3-8-18(11-15)24(25,26)27;23-22(24,25)16-6-1-3-13(9-16)10-17-12-19-20(29-17)18(7-8-26-19)14-4-2-5-15(11-14)21(27)28/h3-11,13-14H,2,12H2,1H3;1-9,11-12H,10H2,(H,27,28)
InChIKeyUCLDPAAKQJWKMR-UHFFFAOYSA-N
MW854.89 g/mol
LogP13.02
Rot. Bonds9

About ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid

ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid (PubChem CID 87301863) has the molecular formula C46H32F6N2O4S2 and a molecular weight of 854.89 g/mol. Its IUPAC name is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid.

Molecular Properties

Compound Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid
PubChem CID87301863
Molecular FormulaC46H32F6N2O4S2
Molecular Weight854.89 g/mol
Exact Mass854.17
IUPAC Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.O=C(O)c1cccc(-c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C24H18F3NO2S.C22H14F3NO2S/c1-2-30-23(29)17-7-4-6-16(13-17)20-9-10-28-21-14-19(31-22(20)21)12-15-5-3-8-18(11-15)24(25,26)27;23-22(24,25)16-6-1-3-13(9-16)10-17-12-19-20(29-17)18(7-8-26-19)14-4-2-5-15(11-14)21(27)28/h3-11,13-14H,2,12H2,1H3;1-9,11-12H,10H2,(H,27,28)
InChIKeyUCLDPAAKQJWKMR-UHFFFAOYSA-N
XLogP13.02
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.89
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid?
The IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid (CID 87301863) is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid.
What is the SMILES notation for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid?
The canonical SMILES for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid is CCOC(=O)c1cccc(-c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.O=C(O)c1cccc(-c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid?
The InChIKey is UCLDPAAKQJWKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2S.C22H14F3NO2S/c1-2-30-23(29)17-7-4-6-16(13-17)20-9-10-28-21-14-19(31-22(20)21)12-15-5-3-8-18(11-15)24(25,26)27;23-22(24,25)16-6-1-3-13(9-16)10-17-12-19-20(29-17)18(7-8-26-19)14-4-2-5-15(11-14)21(27)28/h3-11,13-14H,2,12H2,1H3;1-9,11-12H,10H2,(H,27,28).
What are the key properties of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid?
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid has a molecular weight of 854.89 g/mol, XLogP of 13.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 87301863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).