3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid

C32H25NO6S — CID 70076077

About 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid

3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 70076077) has the molecular formula C32H25NO6S and a molecular weight of 551.62 g/mol. Its IUPAC name is 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid
• PubChem CID: 70076077
• Molecular Formula: C32H25NO6S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.14
• IUPAC Name: 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid
• SMILES: COc1ccc(Oc2c(C=C(C(=O)O)c3ccncc3)sc3cc4c(cc23)OCC(c2ccccc2)CO4)cc1
• InChI: InChI=1S/C32H25NO6S/c1-36-23-7-9-24(10-8-23)39-31-26-15-27-28(38-19-22(18-37-27)20-5-3-2-4-6-20)17-29(26)40-30(31)16-25(32(34)35)21-11-13-33-14-12-21/h2-17,22H,18-19H2,1H3,(H,34,35)
• InChIKey: BEKKBMSRCDPSAW-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 87.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid?

The IUPAC name of 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 70076077) is 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid.

What is the SMILES notation for 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid?

The canonical SMILES for 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid is COc1ccc(Oc2c(C=C(C(=O)O)c3ccncc3)sc3cc4c(cc23)OCC(c2ccccc2)CO4)cc1.

What is the InChIKey of 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid?

The InChIKey is BEKKBMSRCDPSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO6S/c1-36-23-7-9-24(10-8-23)39-31-26-15-27-28(38-19-22(18-37-27)20-5-3-2-4-6-20)17-29(26)40-30(31)16-25(32(34)35)21-11-13-33-14-12-21/h2-17,22H,18-19H2,1H3,(H,34,35).

What are the key properties of 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid?

3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 551.62 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 70076077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).