2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine

C41H28N4S — CID 146181685

About 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine

2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146181685) has the molecular formula C41H28N4S and a molecular weight of 608.77 g/mol. Its IUPAC name is 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine
• PubChem CID: 146181685
• Molecular Formula: C41H28N4S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.20
• IUPAC Name: 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine
• SMILES: c1ccc(C2Nc3sc4cc(-c5ccccn5)ccc4c3NC2n2c3cc4ccccc4cc3c3ccc4ccccc4c32)cc1
• InChI: InChI=1S/C41H28N4S/c1-2-11-26(12-3-1)37-40(43-38-32-20-18-29(34-16-8-9-21-42-34)24-36(32)46-41(38)44-37)45-35-23-28-14-5-4-13-27(28)22-33(35)31-19-17-25-10-6-7-15-30(25)39(31)45/h1-24,37,40,43-44H
• InChIKey: XDXNZEOVDJUUCJ-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 41.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine?

The IUPAC name of 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine (CID 146181685) is 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine.

What is the SMILES notation for 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine?

The canonical SMILES for 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine is c1ccc(C2Nc3sc4cc(-c5ccccn5)ccc4c3NC2n2c3cc4ccccc4cc3c3ccc4ccccc4c32)cc1.

What is the InChIKey of 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine?

The InChIKey is XDXNZEOVDJUUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4S/c1-2-11-26(12-3-1)37-40(43-38-32-20-18-29(34-16-8-9-21-42-34)24-36(32)46-41(38)44-37)45-35-23-28-14-5-4-13-27(28)22-33(35)31-19-17-25-10-6-7-15-30(25)39(31)45/h1-24,37,40,43-44H.

What are the key properties of 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine?

2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 608.77 g/mol, XLogP of 11.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-3-phenyl-7-pyridin-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146181685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).