(9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C22H17N5O2S — CID 135874632

About (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 135874632) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 135874632
• Molecular Formula: C22H17N5O2S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.11
• IUPAC Name: (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1ccccc1[C@H]1C2=C(Nc3nnnn31)c1ccccc1O[C@@H]2c1ccsc1
• InChI: InChI=1S/C22H17N5O2S/c1-28-16-8-4-3-7-15(16)20-18-19(23-22-24-25-26-27(20)22)14-6-2-5-9-17(14)29-21(18)13-10-11-30-12-13/h2-12,20-21H,1H3,(H,23,24,26)/t20-,21+/m0/s1
• InChIKey: MZARUFBFYZBDMJ-LEWJYISDSA-N
• XLogP: 4.30
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 135874632) is (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccccc1[C@H]1C2=C(Nc3nnnn31)c1ccccc1O[C@@H]2c1ccsc1.

What is the InChIKey of (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is MZARUFBFYZBDMJ-LEWJYISDSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-28-16-8-4-3-7-15(16)20-18-19(23-22-24-25-26-27(20)22)14-6-2-5-9-17(14)29-21(18)13-10-11-30-12-13/h2-12,20-21H,1H3,(H,23,24,26)/t20-,21+/m0/s1.

What are the key properties of (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 415.48 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 135874632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).