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

C31H34FN5O4S — CID 58474921

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

3-cyclopropyl-1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)urea (PubChem CID 58474921) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is 3-cyclopropyl-1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 3-cyclopropyl-1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)urea
• PubChem CID: 58474921
• Molecular Formula: C31H34FN5O4S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.23
• IUPAC Name: 3-cyclopropyl-1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)urea
• SMILES: COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)n1C)C(=O)NC1CC1
• InChI: InChI=1S/C31H34FN5O4S/c1-36-22(18-37(11-12-40-2)31(39)35-21-6-7-21)17-34-30(36)28-16-25-29(42-28)27(9-10-33-25)41-26-8-5-20(15-24(26)32)14-23(38)13-19-3-4-19/h5,8-10,15-17,19,21H,3-4,6-7,11-14,18H2,1-2H3,(H,35,39)
• InChIKey: AQQAKQRQIBUTNK-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-cyclopropyl-1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)urea (CID 58474921) is 3-cyclopropyl-1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)urea.

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

The canonical SMILES for 3-cyclopropyl-1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)urea is COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)n1C)C(=O)NC1CC1.

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

The InChIKey is AQQAKQRQIBUTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c1-36-22(18-37(11-12-40-2)31(39)35-21-6-7-21)17-34-30(36)28-16-25-29(42-28)27(9-10-33-25)41-26-8-5-20(15-24(26)32)14-23(38)13-19-3-4-19/h5,8-10,15-17,19,21H,3-4,6-7,11-14,18H2,1-2H3,(H,35,39).

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

3-cyclopropyl-1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)urea has a molecular weight of 591.71 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-1-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 58474921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).