1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea

C30H34FN5O4S — CID 58474434

About 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea

1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea (PubChem CID 58474434) has the molecular formula C30H34FN5O4S and a molecular weight of 579.70 g/mol. Its IUPAC name is 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea
• PubChem CID: 58474434
• Molecular Formula: C30H34FN5O4S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.23
• IUPAC Name: 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea
• SMILES: CCNC(=O)N(CCOC)Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)n1C
• InChI: InChI=1S/C30H34FN5O4S/c1-4-32-30(38)36(11-12-39-3)18-21-17-34-29(35(21)2)27-16-24-28(41-27)26(9-10-33-24)40-25-8-7-20(15-23(25)31)14-22(37)13-19-5-6-19/h7-10,15-17,19H,4-6,11-14,18H2,1-3H3,(H,32,38)
• InChIKey: VXIOWPYGTYHYJQ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea?

The IUPAC name of 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea (CID 58474434) is 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea.

What is the SMILES notation for 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea?

The canonical SMILES for 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea is CCNC(=O)N(CCOC)Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)n1C.

What is the InChIKey of 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea?

The InChIKey is VXIOWPYGTYHYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S/c1-4-32-30(38)36(11-12-39-3)18-21-17-34-29(35(21)2)27-16-24-28(41-27)26(9-10-33-24)40-25-8-7-20(15-23(25)31)14-22(37)13-19-5-6-19/h7-10,15-17,19H,4-6,11-14,18H2,1-3H3,(H,32,38).

What are the key properties of 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea?

1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea has a molecular weight of 579.70 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea is sourced from PubChem (CID 58474434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).