N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid

C46H33F6N3O4S2 — CID 87302366

IUPACN-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid
SMILESO=C(NCCO)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1.O=C(O)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1
InChIInChI=1S/C24H19F3N2O2S.C22H14F3NO2S/c25-24(26,27)18-5-1-3-15(11-18)12-19-13-16-4-2-6-20(22(16)32-19)21-8-7-17(14-29-21)23(31)28-9-10-30;23-22(24,25)16-5-1-3-13(9-16)10-17-11-14-4-2-6-18(20(14)29-17)19-8-7-15(12-26-19)21(27)28/h1-8,11,13-14,30H,9-10,12H2,(H,28,31);1-9,11-12H,10H2,(H,27,28)
InChIKeyFESPFVPDGCTUFX-UHFFFAOYSA-N
MW869.91 g/mol
LogP11.57
Rot. Bonds10

About N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid

N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid (PubChem CID 87302366) has the molecular formula C46H33F6N3O4S2 and a molecular weight of 869.91 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid
PubChem CID87302366
Molecular FormulaC46H33F6N3O4S2
Molecular Weight869.91 g/mol
Exact Mass869.18
IUPAC NameN-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid
SMILESO=C(NCCO)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1.O=C(O)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1
InChIInChI=1S/C24H19F3N2O2S.C22H14F3NO2S/c25-24(26,27)18-5-1-3-15(11-18)12-19-13-16-4-2-6-20(22(16)32-19)21-8-7-17(14-29-21)23(31)28-9-10-30;23-22(24,25)16-5-1-3-13(9-16)10-17-11-14-4-2-6-18(20(14)29-17)19-8-7-15(12-26-19)21(27)28/h1-8,11,13-14,30H,9-10,12H2,(H,28,31);1-9,11-12H,10H2,(H,27,28)
InChIKeyFESPFVPDGCTUFX-UHFFFAOYSA-N
XLogP11.57
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.91
LogP ≤ 511.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid?
The IUPAC name of N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid (CID 87302366) is N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid?
The canonical SMILES for N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid is O=C(NCCO)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1.O=C(O)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1.
What is the InChIKey of N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid?
The InChIKey is FESPFVPDGCTUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2S.C22H14F3NO2S/c25-24(26,27)18-5-1-3-15(11-18)12-19-13-16-4-2-6-20(22(16)32-19)21-8-7-17(14-29-21)23(31)28-9-10-30;23-22(24,25)16-5-1-3-13(9-16)10-17-11-14-4-2-6-18(20(14)29-17)19-8-7-15(12-26-19)21(27)28/h1-8,11,13-14,30H,9-10,12H2,(H,28,31);1-9,11-12H,10H2,(H,27,28).
What are the key properties of N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid?
N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid has a molecular weight of 869.91 g/mol, XLogP of 11.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 87302366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).