N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

C26H23FN2O4S — CID 90061634

IUPACN-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESC=Cc1cc(-c2csc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H23FN2O4S/c1-4-15-10-20(18-14-34-25-17(18)6-5-7-19(25)27)29-21(11-15)22(30)13-28-26(31)16-8-9-23(32-2)24(12-16)33-3/h4-12,14,22,30H,1,13H2,2-3H3,(H,28,31)
InChIKeyLBYOTLVHOQSNFD-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.23
Rot. Bonds8

About N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (PubChem CID 90061634) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
PubChem CID90061634
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC NameN-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESC=Cc1cc(-c2csc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H23FN2O4S/c1-4-15-10-20(18-14-34-25-17(18)6-5-7-19(25)27)29-21(11-15)22(30)13-28-26(31)16-8-9-23(32-2)24(12-16)33-3/h4-12,14,22,30H,1,13H2,2-3H3,(H,28,31)
InChIKeyLBYOTLVHOQSNFD-UHFFFAOYSA-N
XLogP5.23
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (CID 90061634) is N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is C=Cc1cc(-c2csc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The InChIKey is LBYOTLVHOQSNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-4-15-10-20(18-14-34-25-17(18)6-5-7-19(25)27)29-21(11-15)22(30)13-28-26(31)16-8-9-23(32-2)24(12-16)33-3/h4-12,14,22,30H,1,13H2,2-3H3,(H,28,31).
What are the key properties of N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide has a molecular weight of 478.55 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).