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

C27H25FN2O5S — CID 90044461

IUPACN-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCCc1cc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H25FN2O5S/c1-3-16-11-21(19-15-36-26-18(19)5-4-6-20(26)28)30-22(12-16)23(32)14-29-27(33)17-7-8-24(35-10-9-31)25(13-17)34-2/h4-8,11-13,15,31H,3,9-10,14H2,1-2H3,(H,29,33)
InChIKeyLGEXEUPPKCOUJN-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.66
Rot. Bonds10

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

N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90044461) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90044461
Molecular FormulaC27H25FN2O5S
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC NameN-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCCc1cc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C27H25FN2O5S/c1-3-16-11-21(19-15-36-26-18(19)5-4-6-20(26)28)30-22(12-16)23(32)14-29-27(33)17-7-8-24(35-10-9-31)25(13-17)34-2/h4-8,11-13,15,31H,3,9-10,14H2,1-2H3,(H,29,33)
InChIKeyLGEXEUPPKCOUJN-UHFFFAOYSA-N
XLogP4.66
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90044461) is N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-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)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is CCc1cc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(F)cccc23)c1.
What is the InChIKey of N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is LGEXEUPPKCOUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-3-16-11-21(19-15-36-26-18(19)5-4-6-20(26)28)30-22(12-16)23(32)14-29-27(33)17-7-8-24(35-10-9-31)25(13-17)34-2/h4-8,11-13,15,31H,3,9-10,14H2,1-2H3,(H,29,33).
What are the key properties of N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 508.57 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90044461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).