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

C28H27FN2O6S — CID 90061850

IUPACN-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCCc1cc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1OC
InChIInChI=1S/C28H27FN2O6S/c1-4-16-12-21(31-25(26(16)36-3)19-15-38-27-18(19)6-5-7-20(27)29)22(33)14-30-28(34)17-8-9-23(37-11-10-32)24(13-17)35-2/h5-9,12-13,15,32H,4,10-11,14H2,1-3H3,(H,30,34)
InChIKeyCKYWWBDDRLJLGG-UHFFFAOYSA-N
MW538.60 g/mol
LogP4.67
Rot. Bonds11

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

N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061850) has the molecular formula C28H27FN2O6S and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061850
Molecular FormulaC28H27FN2O6S
Molecular Weight538.60 g/mol
Exact Mass538.16
IUPAC NameN-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCCc1cc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1OC
InChIInChI=1S/C28H27FN2O6S/c1-4-16-12-21(31-25(26(16)36-3)19-15-38-27-18(19)6-5-7-20(27)29)22(33)14-30-28(34)17-8-9-23(37-11-10-32)24(13-17)35-2/h5-9,12-13,15,32H,4,10-11,14H2,1-3H3,(H,30,34)
InChIKeyCKYWWBDDRLJLGG-UHFFFAOYSA-N
XLogP4.67
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061850) is N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is CCc1cc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1OC.
What is the InChIKey of N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is CKYWWBDDRLJLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O6S/c1-4-16-12-21(31-25(26(16)36-3)19-15-38-27-18(19)6-5-7-20(27)29)22(33)14-30-28(34)17-8-9-23(37-11-10-32)24(13-17)35-2/h5-9,12-13,15,32H,4,10-11,14H2,1-3H3,(H,30,34).
What are the key properties of N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 538.60 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).