2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine

C37H20N4S — CID 153453093

About 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine

2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 153453093) has the molecular formula C37H20N4S and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine
• PubChem CID: 153453093
• Molecular Formula: C37H20N4S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.14
• IUPAC Name: 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine
• SMILES: [C-]#[N+]c1ccc(-c2nc3sc4ccccc4c3nc2-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)cc1
• InChI: InChI=1S/C37H20N4S/c1-38-26-17-14-23(15-18-26)34-36(39-35-28-12-6-7-13-32(28)42-37(35)40-34)41-30-19-16-22-8-4-5-11-27(22)33(30)29-20-24-9-2-3-10-25(24)21-31(29)41/h2-21H
• InChIKey: HOVVDZFNKNBHCG-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 35.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine?

The IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 153453093) is 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine.

What is the SMILES notation for 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine?

The canonical SMILES for 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine is [C-]#[N+]c1ccc(-c2nc3sc4ccccc4c3nc2-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)cc1.

What is the InChIKey of 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine?

The InChIKey is HOVVDZFNKNBHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4S/c1-38-26-17-14-23(15-18-26)34-36(39-35-28-12-6-7-13-32(28)42-37(35)40-34)41-30-19-16-22-8-4-5-11-27(22)33(30)29-20-24-9-2-3-10-25(24)21-31(29)41/h2-21H.

What are the key properties of 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine?

2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 552.66 g/mol, XLogP of 10.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 153453093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).