2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide

C30H29N3O5S — CID 142505732

About 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide

2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide (PubChem CID 142505732) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide
• PubChem CID: 142505732
• Molecular Formula: C30H29N3O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.18
• IUPAC Name: 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide
• SMILES: CC/C=C(/c1ccccc1C(N)=O)c1cc(-c2csc3c(=O)cc(N4CCNCC4)oc23)cc2c1OCCO2
• InChI: InChI=1S/C30H29N3O5S/c1-2-5-19(20-6-3-4-7-21(20)30(31)35)22-14-18(15-25-27(22)37-13-12-36-25)23-17-39-29-24(34)16-26(38-28(23)29)33-10-8-32-9-11-33/h3-7,14-17,32H,2,8-13H2,1H3,(H2,31,35)/b19-5-
• InChIKey: DZERWBWTNXSMOP-IPKBDRFQSA-N
• XLogP: 4.64
• TPSA: 107.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide?

The IUPAC name of 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide (CID 142505732) is 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide.

What is the SMILES notation for 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide?

The canonical SMILES for 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide is CC/C=C(/c1ccccc1C(N)=O)c1cc(-c2csc3c(=O)cc(N4CCNCC4)oc23)cc2c1OCCO2.

What is the InChIKey of 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide?

The InChIKey is DZERWBWTNXSMOP-IPKBDRFQSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-2-5-19(20-6-3-4-7-21(20)30(31)35)22-14-18(15-25-27(22)37-13-12-36-25)23-17-39-29-24(34)16-26(38-28(23)29)33-10-8-32-9-11-33/h3-7,14-17,32H,2,8-13H2,1H3,(H2,31,35)/b19-5-.

What are the key properties of 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide?

2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide has a molecular weight of 543.65 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide is sourced from PubChem (CID 142505732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).