5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde

C24H21NO2S3 — CID 118713193

About 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde

5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde (PubChem CID 118713193) has the molecular formula C24H21NO2S3 and a molecular weight of 451.64 g/mol. Its IUPAC name is 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde
• PubChem CID: 118713193
• Molecular Formula: C24H21NO2S3
• Molecular Weight: 451.64 g/mol
• Exact Mass: 451.07
• IUPAC Name: 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde
• SMILES: COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(C=O)s4)cc2n3C(C)(C)C)cc1
• InChI: InChI=1S/C24H21NO2S3/c1-24(2,3)25-17-11-20(14-5-7-15(27-4)8-6-14)29-22(17)23-18(25)12-21(30-23)19-10-9-16(13-26)28-19/h5-13H,1-4H3
• InChIKey: DKWVOINDEURCIH-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 31.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.64
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde?

The IUPAC name of 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde (CID 118713193) is 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde.

What is the SMILES notation for 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde?

The canonical SMILES for 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde is COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(C=O)s4)cc2n3C(C)(C)C)cc1.

What is the InChIKey of 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde?

The InChIKey is DKWVOINDEURCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2S3/c1-24(2,3)25-17-11-20(14-5-7-15(27-4)8-6-14)29-22(17)23-18(25)12-21(30-23)19-10-9-16(13-26)28-19/h5-13H,1-4H3.

What are the key properties of 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde?

5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde has a molecular weight of 451.64 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 118713193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).