1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione

C33H33FN4O4S — CID 147420756

About 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione

1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione (PubChem CID 147420756) has the molecular formula C33H33FN4O4S and a molecular weight of 600.72 g/mol. Its IUPAC name is 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
• PubChem CID: 147420756
• Molecular Formula: C33H33FN4O4S
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.22
• IUPAC Name: 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
• SMILES: CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5OC)cc4F)c3s2)nc1CN(C)C
• InChI: InChI=1S/C33H33FN4O4S/c1-5-38-19-27(36-32(38)20-37(2)3)31-18-26-33(43-31)30(12-13-35-26)42-29-11-10-21(15-25(29)34)14-23(39)17-24(40)16-22-8-6-7-9-28(22)41-4/h6-13,15,18-19H,5,14,16-17,20H2,1-4H3
• InChIKey: DSKWSOVSSRDRNS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 86.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?

The IUPAC name of 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione (CID 147420756) is 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione.

What is the SMILES notation for 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?

The canonical SMILES for 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione is CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5OC)cc4F)c3s2)nc1CN(C)C.

What is the InChIKey of 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?

The InChIKey is DSKWSOVSSRDRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4S/c1-5-38-19-27(36-32(38)20-37(2)3)31-18-26-33(43-31)30(12-13-35-26)42-29-11-10-21(15-25(29)34)14-23(39)17-24(40)16-22-8-6-7-9-28(22)41-4/h6-13,15,18-19H,5,14,16-17,20H2,1-4H3.

What are the key properties of 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?

1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione has a molecular weight of 600.72 g/mol, XLogP of 6.49, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[(dimethylamino)methyl]-1-ethylimidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-(2-methoxyphenyl)pentane-2,4-dione is sourced from PubChem (CID 147420756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).