N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C25H20BrFN2O5S — CID 90062259

About N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90062259) has the molecular formula C25H20BrFN2O5S and a molecular weight of 559.41 g/mol. Its IUPAC name is N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• PubChem CID: 90062259
• Molecular Formula: C25H20BrFN2O5S
• Molecular Weight: 559.41 g/mol
• Exact Mass: 558.03
• IUPAC Name: N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCC(=O)c2ccc(OC)c(-c3c(Br)sc4c(F)cccc34)n2)cc1OC
• InChI: InChI=1S/C25H20BrFN2O5S/c1-32-18-9-7-13(11-20(18)34-3)25(31)28-12-17(30)16-8-10-19(33-2)22(29-16)21-14-5-4-6-15(27)23(14)35-24(21)26/h4-11H,12H2,1-3H3,(H,28,31)
• InChIKey: PMKPJKGQJBJDEV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.41
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90062259) is N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2ccc(OC)c(-c3c(Br)sc4c(F)cccc34)n2)cc1OC.

What is the InChIKey of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

The InChIKey is PMKPJKGQJBJDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN2O5S/c1-32-18-9-7-13(11-20(18)34-3)25(31)28-12-17(30)16-8-10-19(33-2)22(29-16)21-14-5-4-6-15(27)23(14)35-24(21)26/h4-11H,12H2,1-3H3,(H,28,31).

What are the key properties of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?

N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 559.41 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90062259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).