ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene

C26H35N5OS — CID 143307277

About ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene

ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene (PubChem CID 143307277) has the molecular formula C26H35N5OS and a molecular weight of 465.67 g/mol. Its IUPAC name is ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene.

Molecular Properties

• Compound Name: ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene
• PubChem CID: 143307277
• Molecular Formula: C26H35N5OS
• Molecular Weight: 465.67 g/mol
• Exact Mass: 465.26
• IUPAC Name: ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene
• SMILES: C=CC.CC.[H]/N=S1\CCCCNc2nc(ncc2-c2ccc(OC)cc2)Nc2cccc1c2
• InChI: InChI=1S/C21H23N5OS.C3H6.C2H6/c1-27-17-9-7-15(8-10-17)19-14-24-21-25-16-5-4-6-18(13-16)28(22)12-3-2-11-23-20(19)26-21;1-3-2;1-2/h4-10,13-14,22H,2-3,11-12H2,1H3,(H2,23,24,25,26);3H,1H2,2H3;1-2H3
• InChIKey: FRKUFQIGGFKKTL-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 82.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.67
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene?

The IUPAC name of ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene (CID 143307277) is ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene.

What is the SMILES notation for ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene?

The canonical SMILES for ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene is C=CC.CC.[H]/N=S1\CCCCNc2nc(ncc2-c2ccc(OC)cc2)Nc2cccc1c2.

What is the InChIKey of ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene?

The InChIKey is FRKUFQIGGFKKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS.C3H6.C2H6/c1-27-17-9-7-15(8-10-17)19-14-24-21-25-16-5-4-6-18(13-16)28(22)12-3-2-11-23-20(19)26-21;1-3-2;1-2/h4-10,13-14,22H,2-3,11-12H2,1H3,(H2,23,24,25,26);3H,1H2,2H3;1-2H3.

What are the key properties of ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene?

ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene has a molecular weight of 465.67 g/mol, XLogP of 7.06, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene is sourced from PubChem (CID 143307277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).