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

C31H31N3O5S — CID 142505864

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

2-[(Z)-1-[7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide (PubChem CID 142505864) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[(Z)-1-[7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[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-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide
• PubChem CID: 142505864
• Molecular Formula: C31H31N3O5S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-[(Z)-1-[7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[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(N4CCN(C)CC4)oc23)cc2c1OCCO2
• InChI: InChI=1S/C31H31N3O5S/c1-3-6-20(21-7-4-5-8-22(21)31(32)36)23-15-19(16-26-28(23)38-14-13-37-26)24-18-40-30-25(35)17-27(39-29(24)30)34-11-9-33(2)10-12-34/h4-8,15-18H,3,9-14H2,1-2H3,(H2,32,36)/b20-6-
• InChIKey: JXEZBTRIJCZOCU-IOXNKQMXSA-N
• XLogP: 4.99
• TPSA: 98.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[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-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide (CID 142505864) is 2-[(Z)-1-[7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[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-[5-(4-methylpiperazin-1-yl)-7-oxothieno[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-[5-(4-methylpiperazin-1-yl)-7-oxothieno[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(N4CCN(C)CC4)oc23)cc2c1OCCO2.

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

The InChIKey is JXEZBTRIJCZOCU-IOXNKQMXSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-3-6-20(21-7-4-5-8-22(21)31(32)36)23-15-19(16-26-28(23)38-14-13-37-26)24-18-40-30-25(35)17-27(39-29(24)30)34-11-9-33(2)10-12-34/h4-8,15-18H,3,9-14H2,1-2H3,(H2,32,36)/b20-6-.

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

2-[(Z)-1-[7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide has a molecular weight of 557.67 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-[7-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide is sourced from PubChem (CID 142505864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).