(9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C25H22N4O4S — CID 2145970

About (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 2145970) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 2145970
• Molecular Formula: C25H22N4O4S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.14
• IUPAC Name: (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1cc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2cccs2)cc(OC)c1OC
• InChI: InChI=1S/C25H22N4O4S/c1-30-17-11-14(12-18(31-2)23(17)32-3)22-20-21(28-25-26-13-27-29(22)25)15-7-4-5-8-16(15)33-24(20)19-9-6-10-34-19/h4-13,22,24H,1-3H3,(H,26,27,28)/t22-,24-/m1/s1
• InChIKey: KZYNDFSXRPICAD-ISKFKSNPSA-N
• XLogP: 4.93
• TPSA: 79.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 2145970) is (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1cc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2cccs2)cc(OC)c1OC.

What is the InChIKey of (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is KZYNDFSXRPICAD-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-30-17-11-14(12-18(31-2)23(17)32-3)22-20-21(28-25-26-13-27-29(22)25)15-7-4-5-8-16(15)33-24(20)19-9-6-10-34-19/h4-13,22,24H,1-3H3,(H,26,27,28)/t22-,24-/m1/s1.

What are the key properties of (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 474.54 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 2145970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).