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

C25H21FN2O5S — CID 90061767

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C25H21FN2O5S/c1-32-23-12-15(8-9-22(23)33-11-10-29)25(31)27-13-21(30)20-7-3-6-19(28-20)17-14-34-24-16(17)4-2-5-18(24)26/h2-9,12,14,29H,10-11,13H2,1H3,(H,27,31)
InChIKeyKLXYOOWKUDVZSG-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.09
Rot. Bonds9

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061767) has the molecular formula C25H21FN2O5S and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061767
Molecular FormulaC25H21FN2O5S
Molecular Weight480.52 g/mol
Exact Mass480.12
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C25H21FN2O5S/c1-32-23-12-15(8-9-22(23)33-11-10-29)25(31)27-13-21(30)20-7-3-6-19(28-20)17-14-34-24-16(17)4-2-5-18(24)26/h2-9,12,14,29H,10-11,13H2,1H3,(H,27,31)
InChIKeyKLXYOOWKUDVZSG-UHFFFAOYSA-N
XLogP4.09
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061767) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is KLXYOOWKUDVZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5S/c1-32-23-12-15(8-9-22(23)33-11-10-29)25(31)27-13-21(30)20-7-3-6-19(28-20)17-14-34-24-16(17)4-2-5-18(24)26/h2-9,12,14,29H,10-11,13H2,1H3,(H,27,31).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 480.52 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).