14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C35H19N3S2 — CID 145067395

About 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 145067395) has the molecular formula C35H19N3S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 145067395
• Molecular Formula: C35H19N3S2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.10
• IUPAC Name: 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3nc4ccccc4c4c3ccc3sc5ccccc5c34)nc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C35H19N3S2/c1-2-10-20(11-3-1)32-31-23-14-6-9-17-27(23)40-35(31)38-34(37-32)33-24-18-19-28-30(22-13-5-8-16-26(22)39-28)29(24)21-12-4-7-15-25(21)36-33/h1-19H
• InChIKey: VSJUJHNTHCXNRC-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 145067395) is 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3nc4ccccc4c4c3ccc3sc5ccccc5c34)nc3sc4ccccc4c23)cc1.

What is the InChIKey of 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is VSJUJHNTHCXNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19N3S2/c1-2-10-20(11-3-1)32-31-23-14-6-9-17-27(23)40-35(31)38-34(37-32)33-24-18-19-28-30(22-13-5-8-16-26(22)39-28)29(24)21-12-4-7-15-25(21)36-33/h1-19H.

What are the key properties of 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 545.69 g/mol, XLogP of 10.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 145067395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).