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

C26H21FN2O4S — CID 90061643

IUPACN-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESC=Cc1cc(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C26H21FN2O4S/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/h4-12,14H,1,13H2,2-3H3,(H,28,31)
InChIKeyQKHRYMVOMQVNFC-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.38
Rot. Bonds8

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

N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061643) has the molecular formula C26H21FN2O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061643
Molecular FormulaC26H21FN2O4S
Molecular Weight476.53 g/mol
Exact Mass476.12
IUPAC NameN-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESC=Cc1cc(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C26H21FN2O4S/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/h4-12,14H,1,13H2,2-3H3,(H,28,31)
InChIKeyQKHRYMVOMQVNFC-UHFFFAOYSA-N
XLogP5.38
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
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-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061643) is N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is C=Cc1cc(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)nc(-c2csc3c(F)cccc23)c1.
What is the InChIKey of N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is QKHRYMVOMQVNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4S/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/h4-12,14H,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-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 476.53 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 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-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).