1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea

C27H29FN4O2S2 — CID 143455237

About 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea

1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea (PubChem CID 143455237) has the molecular formula C27H29FN4O2S2 and a molecular weight of 524.69 g/mol. Its IUPAC name is 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea
• PubChem CID: 143455237
• Molecular Formula: C27H29FN4O2S2
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.17
• IUPAC Name: 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea
• SMILES: CCN(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC)cc4F)c3s2)cc1
• InChI: InChI=1S/C27H29FN4O2S2/c1-4-32(13-14-33-3)17-18-5-7-19(8-6-18)25-16-22-26(36-25)24(11-12-30-22)34-23-10-9-20(15-21(23)28)31-27(35)29-2/h5-12,15-16H,4,13-14,17H2,1-3H3,(H2,29,31,35)
• InChIKey: YGNUBFFVJPCMSY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 58.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea?

The IUPAC name of 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea (CID 143455237) is 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea.

What is the SMILES notation for 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea?

The canonical SMILES for 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea is CCN(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC)cc4F)c3s2)cc1.

What is the InChIKey of 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea?

The InChIKey is YGNUBFFVJPCMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S2/c1-4-32(13-14-33-3)17-18-5-7-19(8-6-18)25-16-22-26(36-25)24(11-12-30-22)34-23-10-9-20(15-21(23)28)31-27(35)29-2/h5-12,15-16H,4,13-14,17H2,1-3H3,(H2,29,31,35).

What are the key properties of 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea?

1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea has a molecular weight of 524.69 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea is sourced from PubChem (CID 143455237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).