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

C30H28N2O6S — CID 142505805

About 2-[(Z)-1-[7-(5-morpholin-4-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-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide (PubChem CID 142505805) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[(Z)-1-[7-(5-morpholin-4-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-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide
• PubChem CID: 142505805
• Molecular Formula: C30H28N2O6S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.17
• IUPAC Name: 2-[(Z)-1-[7-(5-morpholin-4-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(N4CCOCC4)oc23)cc2c1OCCO2
• InChI: InChI=1S/C30H28N2O6S/c1-2-5-19(20-6-3-4-7-21(20)30(31)34)22-14-18(15-25-27(22)37-13-12-36-25)23-17-39-29-24(33)16-26(38-28(23)29)32-8-10-35-11-9-32/h3-7,14-17H,2,8-13H2,1H3,(H2,31,34)/b19-5-
• InChIKey: JZDRWTBCOHUQOZ-IPKBDRFQSA-N
• XLogP: 5.07
• TPSA: 104.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[7-(5-morpholin-4-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-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide (CID 142505805) is 2-[(Z)-1-[7-(5-morpholin-4-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-morpholin-4-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-morpholin-4-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(N4CCOCC4)oc23)cc2c1OCCO2.

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

The InChIKey is JZDRWTBCOHUQOZ-IPKBDRFQSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-2-5-19(20-6-3-4-7-21(20)30(31)34)22-14-18(15-25-27(22)37-13-12-36-25)23-17-39-29-24(33)16-26(38-28(23)29)32-8-10-35-11-9-32/h3-7,14-17H,2,8-13H2,1H3,(H2,31,34)/b19-5-.

What are the key properties of 2-[(Z)-1-[7-(5-morpholin-4-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-morpholin-4-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 544.63 g/mol, XLogP of 5.07, 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-morpholin-4-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 142505805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).