14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C40H23N3OS — CID 130334268

About 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 130334268) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 130334268
• Molecular Formula: C40H23N3OS
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.16
• IUPAC Name: 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c3c(n2)sc2ccccc23)cc1
• InChI: InChI=1S/C40H23N3OS/c1-2-12-24(13-3-1)39-41-38(37-28-17-7-11-21-34(28)45-40(37)42-39)26-15-5-9-19-30(26)43-29-18-8-4-14-25(29)35-31(43)22-23-33-36(35)27-16-6-10-20-32(27)44-33/h1-23H
• InChIKey: OIOQBGMJBYUKCY-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 130334268) is 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c3c(n2)sc2ccccc23)cc1.

What is the InChIKey of 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is OIOQBGMJBYUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-2-12-24(13-3-1)39-41-38(37-28-17-7-11-21-34(28)45-40(37)42-39)26-15-5-9-19-30(26)43-29-18-8-4-14-25(29)35-31(43)22-23-33-36(35)27-16-6-10-20-32(27)44-33/h1-23H.

What are the key properties of 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 593.71 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 130334268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).