1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one

C35H31F2N3O4S — CID 159271481

About 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one

1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one (PubChem CID 159271481) has the molecular formula C35H31F2N3O4S and a molecular weight of 627.71 g/mol. Its IUPAC name is 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one
• PubChem CID: 159271481
• Molecular Formula: C35H31F2N3O4S
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.20
• IUPAC Name: 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one
• SMILES: COCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)N5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)cc1
• InChI: InChI=1S/C35H31F2N3O4S/c1-43-19-3-2-4-23-5-8-25(9-6-23)32-22-29-34(45-32)31(15-16-38-29)44-30-14-7-24(20-28(30)37)21-33(41)40-18-17-39(35(40)42)27-12-10-26(36)11-13-27/h5-16,20,22H,2-4,17-19,21H2,1H3
• InChIKey: NMCHOORIHLKBFM-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one?

The IUPAC name of 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one (CID 159271481) is 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one.

What is the SMILES notation for 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one?

The canonical SMILES for 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one is COCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)N5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)cc1.

What is the InChIKey of 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one?

The InChIKey is NMCHOORIHLKBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N3O4S/c1-43-19-3-2-4-23-5-8-25(9-6-23)32-22-29-34(45-32)31(15-16-38-29)44-30-14-7-24(20-28(30)37)21-33(41)40-18-17-39(35(40)42)27-12-10-26(36)11-13-27/h5-16,20,22H,2-4,17-19,21H2,1H3.

What are the key properties of 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one?

1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one has a molecular weight of 627.71 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-fluoro-4-[2-[4-(4-methoxybutyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)imidazolidin-2-one is sourced from PubChem (CID 159271481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).