N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide

C33H30FIN2O6S — CID 90061648

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (PubChem CID 90061648) has the molecular formula C33H30FIN2O6S and a molecular weight of 728.58 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
• PubChem CID: 90061648
• Molecular Formula: C33H30FIN2O6S
• Molecular Weight: 728.58 g/mol
• Exact Mass: 728.09
• IUPAC Name: N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
• SMILES: COc1ccc(COCCOc2ccc(C(=O)NCC(O)c3cc(I)cc(-c4csc5c(F)cccc45)n3)cc2OC)cc1
• InChI: InChI=1S/C33H30FIN2O6S/c1-40-23-9-6-20(7-10-23)18-42-12-13-43-30-11-8-21(14-31(30)41-2)33(39)36-17-29(38)28-16-22(35)15-27(37-28)25-19-44-32-24(25)4-3-5-26(32)34/h3-11,14-16,19,29,38H,12-13,17-18H2,1-2H3,(H,36,39)
• InChIKey: WINAWJQOOBCUDM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 99.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.58
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?

The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (CID 90061648) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.

What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?

The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is COc1ccc(COCCOc2ccc(C(=O)NCC(O)c3cc(I)cc(-c4csc5c(F)cccc45)n3)cc2OC)cc1.

What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?

The InChIKey is WINAWJQOOBCUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FIN2O6S/c1-40-23-9-6-20(7-10-23)18-42-12-13-43-30-11-8-21(14-31(30)41-2)33(39)36-17-29(38)28-16-22(35)15-27(37-28)25-19-44-32-24(25)4-3-5-26(32)34/h3-11,14-16,19,29,38H,12-13,17-18H2,1-2H3,(H,36,39).

What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide has a molecular weight of 728.58 g/mol, XLogP of 6.78, 13 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)-4-iodo-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is sourced from PubChem (CID 90061648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).