N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C27H25FN2O6S — CID 90061983

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061983) has the molecular formula C27H25FN2O6S and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• PubChem CID: 90061983
• Molecular Formula: C27H25FN2O6S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.14
• IUPAC Name: N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• SMILES: COCc1ccc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc1-c1csc2c(F)cccc12
• InChI: InChI=1S/C27H25FN2O6S/c1-34-14-17-6-8-21(30-25(17)19-15-37-26-18(19)4-3-5-20(26)28)22(32)13-29-27(33)16-7-9-23(36-11-10-31)24(12-16)35-2/h3-9,12,15,31H,10-11,13-14H2,1-2H3,(H,29,33)
• InChIKey: HKOUVGAYUAROFW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061983) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COCc1ccc(C(=O)CNC(=O)c2ccc(OCCO)c(OC)c2)nc1-c1csc2c(F)cccc12.

What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The InChIKey is HKOUVGAYUAROFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O6S/c1-34-14-17-6-8-21(30-25(17)19-15-37-26-18(19)4-3-5-20(26)28)22(32)13-29-27(33)16-7-9-23(36-11-10-31)24(12-16)35-2/h3-9,12,15,31H,10-11,13-14H2,1-2H3,(H,29,33).

What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 524.57 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).