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

C26H23FN2O6S — CID 90061721

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cc(CO)cc(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C26H23FN2O6S/c1-34-24-11-16(5-6-23(24)35-8-7-30)26(33)28-12-22(32)21-10-15(13-31)9-20(29-21)18-14-36-25-17(18)3-2-4-19(25)27/h2-6,9-11,14,30-31H,7-8,12-13H2,1H3,(H,28,33)
InChIKeyUSTDVGUDARDZBL-UHFFFAOYSA-N
MW510.54 g/mol
LogP3.59
Rot. Bonds10

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061721) has the molecular formula C26H23FN2O6S and a molecular weight of 510.54 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061721
Molecular FormulaC26H23FN2O6S
Molecular Weight510.54 g/mol
Exact Mass510.13
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cc(CO)cc(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C26H23FN2O6S/c1-34-24-11-16(5-6-23(24)35-8-7-30)26(33)28-12-22(32)21-10-15(13-31)9-20(29-21)18-14-36-25-17(18)3-2-4-19(25)27/h2-6,9-11,14,30-31H,7-8,12-13H2,1H3,(H,28,33)
InChIKeyUSTDVGUDARDZBL-UHFFFAOYSA-N
XLogP3.59
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061721) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2cc(CO)cc(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is USTDVGUDARDZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O6S/c1-34-24-11-16(5-6-23(24)35-8-7-30)26(33)28-12-22(32)21-10-15(13-31)9-20(29-21)18-14-36-25-17(18)3-2-4-19(25)27/h2-6,9-11,14,30-31H,7-8,12-13H2,1H3,(H,28,33).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 510.54 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 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)-4-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).