N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide

C32H33FN4O3S2 — CID 157360151

About N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide

N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide (PubChem CID 157360151) has the molecular formula C32H33FN4O3S2 and a molecular weight of 604.77 g/mol. Its IUPAC name is N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide.

Molecular Properties

• Compound Name: N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide
• PubChem CID: 157360151
• Molecular Formula: C32H33FN4O3S2
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.20
• IUPAC Name: N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide
• SMILES: CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=S)CC5CN(C(C)=O)C5)cc4F)c3s2)nc1)C(C)=O
• InChI: InChI=1S/C32H33FN4O3S2/c1-4-11-36(20(2)38)17-23-5-7-27(35-16-23)31-15-28-32(42-31)30(9-10-34-28)40-29-8-6-22(14-26(29)33)12-25(41)13-24-18-37(19-24)21(3)39/h5-10,14-16,24H,4,11-13,17-19H2,1-3H3
• InChIKey: ITUDITUQLKZYDS-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 75.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide?

The IUPAC name of N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide (CID 157360151) is N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide.

What is the SMILES notation for N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide?

The canonical SMILES for N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide is CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=S)CC5CN(C(C)=O)C5)cc4F)c3s2)nc1)C(C)=O.

What is the InChIKey of N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide?

The InChIKey is ITUDITUQLKZYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3S2/c1-4-11-36(20(2)38)17-23-5-7-27(35-16-23)31-15-28-32(42-31)30(9-10-34-28)40-29-8-6-22(14-26(29)33)12-25(41)13-24-18-37(19-24)21(3)39/h5-10,14-16,24H,4,11-13,17-19H2,1-3H3.

What are the key properties of N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide?

N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide has a molecular weight of 604.77 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-sulfanylidenepropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylacetamide is sourced from PubChem (CID 157360151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).