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

C26H24BrFN2O4S — CID 90062137

IUPACN-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCCc1cc(-c2c(Br)sc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H24BrFN2O4S/c1-4-14-10-18(20(31)13-29-26(32)15-8-9-21(33-2)22(12-15)34-3)30-19(11-14)23-16-6-5-7-17(28)24(16)35-25(23)27/h5-12,20,31H,4,13H2,1-3H3,(H,29,32)
InChIKeyWDZAAGPXURHZQO-UHFFFAOYSA-N
MW559.46 g/mol
LogP5.91
Rot. Bonds8

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

N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (PubChem CID 90062137) has the molecular formula C26H24BrFN2O4S and a molecular weight of 559.46 g/mol. Its IUPAC name is N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
PubChem CID90062137
Molecular FormulaC26H24BrFN2O4S
Molecular Weight559.46 g/mol
Exact Mass558.06
IUPAC NameN-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCCc1cc(-c2c(Br)sc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H24BrFN2O4S/c1-4-14-10-18(20(31)13-29-26(32)15-8-9-21(33-2)22(12-15)34-3)30-19(11-14)23-16-6-5-7-17(28)24(16)35-25(23)27/h5-12,20,31H,4,13H2,1-3H3,(H,29,32)
InChIKeyWDZAAGPXURHZQO-UHFFFAOYSA-N
XLogP5.91
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (CID 90062137) is N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is CCc1cc(-c2c(Br)sc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The InChIKey is WDZAAGPXURHZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrFN2O4S/c1-4-14-10-18(20(31)13-29-26(32)15-8-9-21(33-2)22(12-15)34-3)30-19(11-14)23-16-6-5-7-17(28)24(16)35-25(23)27/h5-12,20,31H,4,13H2,1-3H3,(H,29,32).
What are the key properties of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide has a molecular weight of 559.46 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90062137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).