[2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate

C32H34FN5O5S — CID 58474416

About [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate

[2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 58474416) has the molecular formula C32H34FN5O5S and a molecular weight of 619.72 g/mol. Its IUPAC name is [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate
• PubChem CID: 58474416
• Molecular Formula: C32H34FN5O5S
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.23
• IUPAC Name: [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)N1CCN(CCn2cnc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)c2)CC1
• InChI: InChI=1S/C32H34FN5O5S/c1-21(39)42-19-31(41)38-12-10-36(11-13-38)8-9-37-18-27(35-20-37)30-17-26-32(44-30)29(6-7-34-26)43-28-5-4-23(16-25(28)33)15-24(40)14-22-2-3-22/h4-7,16-18,20,22H,2-3,8-15,19H2,1H3
• InChIKey: NTMDTRNLGQEJNI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 106.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate (CID 58474416) is [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCN(CCn2cnc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)c2)CC1.

What is the InChIKey of [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate?

The InChIKey is NTMDTRNLGQEJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O5S/c1-21(39)42-19-31(41)38-12-10-36(11-13-38)8-9-37-18-27(35-20-37)30-17-26-32(44-30)29(6-7-34-26)43-28-5-4-23(16-25(28)33)15-24(40)14-22-2-3-22/h4-7,16-18,20,22H,2-3,8-15,19H2,1H3.

What are the key properties of [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate?

[2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 619.72 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 58474416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).