[3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate

C33H22N2O6S3 — CID 157314168

About [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate

[3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate (PubChem CID 157314168) has the molecular formula C33H22N2O6S3 and a molecular weight of 638.75 g/mol. Its IUPAC name is [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate.

Molecular Properties

• Compound Name: [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate
• PubChem CID: 157314168
• Molecular Formula: C33H22N2O6S3
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.06
• IUPAC Name: [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate
• SMILES: Cc1ccsc1-c1sc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cccc(OC=O)c5)n4)c3)s2)c2c1OCCO2
• InChI: InChI=1S/C33H22N2O6S3/c1-19-8-12-42-31(19)33-30-29(38-10-11-39-30)32(44-33)28-6-5-27(43-28)21-7-9-34-25(14-21)26-16-23(41-18-37)15-24(35-26)20-3-2-4-22(13-20)40-17-36/h2-9,12-18H,10-11H2,1H3
• InChIKey: YUOBSEHBAOQMKD-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 96.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate?

The IUPAC name of [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate (CID 157314168) is [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate.

What is the SMILES notation for [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate?

The canonical SMILES for [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate is Cc1ccsc1-c1sc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cccc(OC=O)c5)n4)c3)s2)c2c1OCCO2.

What is the InChIKey of [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate?

The InChIKey is YUOBSEHBAOQMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O6S3/c1-19-8-12-42-31(19)33-30-29(38-10-11-39-30)32(44-33)28-6-5-27(43-28)21-7-9-34-25(14-21)26-16-23(41-18-37)15-24(35-26)20-3-2-4-22(13-20)40-17-36/h2-9,12-18H,10-11H2,1H3.

What are the key properties of [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate?

[3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate has a molecular weight of 638.75 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-formyloxy-6-[4-[5-[5-(3-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]phenyl] formate is sourced from PubChem (CID 157314168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).