N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide

C29H28FN3O4S — CID 58474329

About N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide

N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide (PubChem CID 58474329) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 58474329
• Molecular Formula: C29H28FN3O4S
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide
• SMILES: CC(=O)N(CCO)Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C29H28FN3O4S/c1-18(35)33(10-11-34)17-21-4-6-24(32-16-21)28-15-25-29(38-28)27(8-9-31-25)37-26-7-5-20(14-23(26)30)13-22(36)12-19-2-3-19/h4-9,14-16,19,34H,2-3,10-13,17H2,1H3
• InChIKey: CSFPXUYHEXPQNH-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide (CID 58474329) is N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide is CC(=O)N(CCO)Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.

What is the InChIKey of N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is CSFPXUYHEXPQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-18(35)33(10-11-34)17-21-4-6-24(32-16-21)28-15-25-29(38-28)27(8-9-31-25)37-26-7-5-20(14-23(26)30)13-22(36)12-19-2-3-19/h4-9,14-16,19,34H,2-3,10-13,17H2,1H3.

What are the key properties of N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide?

N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 533.63 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 58474329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).