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

C29H31FN4O4S — CID 58474916

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

N-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide (PubChem CID 58474916) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: N-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 58474916
• Molecular Formula: C29H31FN4O4S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.21
• IUPAC Name: N-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)n1C)C(C)=O
• InChI: InChI=1S/C29H31FN4O4S/c1-18(35)34(10-11-37-3)17-21-16-32-29(33(21)2)27-15-24-28(39-27)26(8-9-31-24)38-25-7-6-20(14-23(25)30)13-22(36)12-19-4-5-19/h6-9,14-16,19H,4-5,10-13,17H2,1-3H3
• InChIKey: BSURGTOJQCEZEQ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide (CID 58474916) is N-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide.

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

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

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

The InChIKey is BSURGTOJQCEZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-18(35)34(10-11-37-3)17-21-16-32-29(33(21)2)27-15-24-28(39-27)26(8-9-31-24)38-25-7-6-20(14-23(25)30)13-22(36)12-19-4-5-19/h6-9,14-16,19H,4-5,10-13,17H2,1-3H3.

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

N-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 550.66 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 58474916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).