[2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

C30H18N4O4S3 — CID 153435241

About [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

[2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 153435241) has the molecular formula C30H18N4O4S3 and a molecular weight of 594.70 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
• PubChem CID: 153435241
• Molecular Formula: C30H18N4O4S3
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.05
• IUPAC Name: [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
• SMILES: Cn1c2ccsc2c2sc(-c3ccc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)s3)cc21
• InChI: InChI=1S/C30H18N4O4S3/c1-34-24-6-9-39-29(24)30-25(34)14-28(41-30)27-3-2-26(40-27)17-4-7-31-20(10-17)22-12-19(38-16-36)13-23(33-22)21-11-18(37-15-35)5-8-32-21/h2-16H,1H3
• InChIKey: FDEZWUGBULQWLX-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 96.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	7.44
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 [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The IUPAC name of [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (CID 153435241) is [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is Cn1c2ccsc2c2sc(-c3ccc(-c4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)s3)cc21.

What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The InChIKey is FDEZWUGBULQWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N4O4S3/c1-34-24-6-9-39-29(24)30-25(34)14-28(41-30)27-3-2-26(40-27)17-4-7-31-20(10-17)22-12-19(38-16-36)13-23(33-22)21-11-18(37-15-35)5-8-32-21/h2-16H,1H3.

What are the key properties of [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

[2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 594.70 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 153435241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).