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

C28H29FN2O7S — CID 144580179

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

ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 144580179) has the molecular formula C28H29FN2O7S and a molecular weight of 556.61 g/mol. Its IUPAC name is ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

• Compound Name: ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• PubChem CID: 144580179
• Molecular Formula: C28H29FN2O7S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.17
• IUPAC Name: ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• SMILES: CCO.COc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
• InChI: InChI=1S/C26H23FN2O6S.C2H6O/c1-33-22-9-7-19(29-24(22)17-14-36-25-16(17)4-3-5-18(25)27)20(31)13-28-26(32)15-6-8-21(35-11-10-30)23(12-15)34-2;1-2-3/h3-9,12,14,30H,10-11,13H2,1-2H3,(H,28,32);3H,2H2,1H3
• InChIKey: XHJRQLRFYRGDQX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 127.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 144580179) is ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

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

The canonical SMILES for ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is CCO.COc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.

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

The InChIKey is XHJRQLRFYRGDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O6S.C2H6O/c1-33-22-9-7-19(29-24(22)17-14-36-25-16(17)4-3-5-18(25)27)20(31)13-28-26(32)15-6-8-21(35-11-10-30)23(12-15)34-2;1-2-3/h3-9,12,14,30H,10-11,13H2,1-2H3,(H,28,32);3H,2H2,1H3.

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

ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 556.61 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 144580179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).