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

C26H24FN3O5S — CID 90061671

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCNc1ccc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc1-c1csc2c(F)cccc12
InChIInChI=1S/C26H24FN3O5S/c1-28-20-8-7-19(30-24(20)17-14-36-25-16(17)4-3-5-18(25)27)21(32)13-29-26(33)15-6-9-22(35-11-10-31)23(12-15)34-2/h3-9,12,14,28,31H,10-11,13H2,1-2H3,(H,29,33)
InChIKeyXWRZDWAYTSTSOP-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.14
Rot. Bonds10

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061671) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061671
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCNc1ccc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc1-c1csc2c(F)cccc12
InChIInChI=1S/C26H24FN3O5S/c1-28-20-8-7-19(30-24(20)17-14-36-25-16(17)4-3-5-18(25)27)21(32)13-29-26(33)15-6-9-22(35-11-10-31)23(12-15)34-2/h3-9,12,14,28,31H,10-11,13H2,1-2H3,(H,29,33)
InChIKeyXWRZDWAYTSTSOP-UHFFFAOYSA-N
XLogP4.14
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.14
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)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061671) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-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-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is CNc1ccc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc1-c1csc2c(F)cccc12.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is XWRZDWAYTSTSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-28-20-8-7-19(30-24(20)17-14-36-25-16(17)4-3-5-18(25)27)21(32)13-29-26(33)15-6-9-22(35-11-10-31)23(12-15)34-2/h3-9,12,14,28,31H,10-11,13H2,1-2H3,(H,29,33).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 509.56 g/mol, XLogP of 4.14, 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)-5-(methylamino)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).