N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide

C34H32FN3O6S2 — CID 58207635

About N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide

N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide (PubChem CID 58207635) has the molecular formula C34H32FN3O6S2 and a molecular weight of 661.78 g/mol. Its IUPAC name is N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 58207635
• Molecular Formula: C34H32FN3O6S2
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.17
• IUPAC Name: N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(S(C)(=O)=O)c5)cc4F)c3s2)nc1)C(C)=O
• InChI: InChI=1S/C34H32FN3O6S2/c1-22(39)38(13-14-43-2)21-25-7-9-29(37-20-25)33-19-30-34(45-33)32(11-12-36-30)44-31-10-8-24(18-28(31)35)16-26(40)15-23-5-4-6-27(17-23)46(3,41)42/h4-12,17-20H,13-16,21H2,1-3H3
• InChIKey: XDTNUMJJZOEWGB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 115.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide (CID 58207635) is N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide is COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(S(C)(=O)=O)c5)cc4F)c3s2)nc1)C(C)=O.

What is the InChIKey of N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide?

The InChIKey is XDTNUMJJZOEWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O6S2/c1-22(39)38(13-14-43-2)21-25-7-9-29(37-20-25)33-19-30-34(45-33)32(11-12-36-30)44-31-10-8-24(18-28(31)35)16-26(40)15-23-5-4-6-27(17-23)46(3,41)42/h4-12,17-20H,13-16,21H2,1-3H3.

What are the key properties of N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide?

N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 661.78 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 58207635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).