N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C26H20F4N2O6S — CID 90061911

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC(F)(F)F)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C26H20F4N2O6S/c1-36-22-11-14(5-7-20(22)37-10-9-33)25(35)31-12-19(34)18-6-8-21(38-26(28,29)30)23(32-18)16-13-39-24-15(16)3-2-4-17(24)27/h2-8,11,13,33H,9-10,12H2,1H3,(H,31,35)
InChIKeySHKMUVGQWRFKLE-UHFFFAOYSA-N
MW564.51 g/mol
LogP4.99
Rot. Bonds10

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061911) has the molecular formula C26H20F4N2O6S and a molecular weight of 564.51 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061911
Molecular FormulaC26H20F4N2O6S
Molecular Weight564.51 g/mol
Exact Mass564.10
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC(F)(F)F)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C26H20F4N2O6S/c1-36-22-11-14(5-7-20(22)37-10-9-33)25(35)31-12-19(34)18-6-8-21(38-26(28,29)30)23(32-18)16-13-39-24-15(16)3-2-4-17(24)27/h2-8,11,13,33H,9-10,12H2,1H3,(H,31,35)
InChIKeySHKMUVGQWRFKLE-UHFFFAOYSA-N
XLogP4.99
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 144580179
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061983
4-(2-hydroxyethoxy)-3-methoxy-N-[2-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]benzamide
CID 159156353
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoro-2-methoxyethoxy)-3-methoxybenzamide
CID 90062036
N-[2-[5-ethoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 157256044
N-[2-[6-(7-fluoro-1H-indol-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061868
(2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 159692979
1-[5-(cyclopropylmethoxy)-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 149121262
N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 163704792
N-[2-[6-(2,4-difluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061780
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061637
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061739

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061911) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2ccc(OC(F)(F)F)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is SHKMUVGQWRFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O6S/c1-36-22-11-14(5-7-20(22)37-10-9-33)25(35)31-12-19(34)18-6-8-21(38-26(28,29)30)23(32-18)16-13-39-24-15(16)3-2-4-17(24)27/h2-8,11,13,33H,9-10,12H2,1H3,(H,31,35).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 564.51 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).