2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline

C50H29N9S — CID 141152611

About 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline

2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline (PubChem CID 141152611) has the molecular formula C50H29N9S and a molecular weight of 787.91 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline.

Molecular Properties

• Compound Name: 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline
• PubChem CID: 141152611
• Molecular Formula: C50H29N9S
• Molecular Weight: 787.91 g/mol
• Exact Mass: 787.23
• IUPAC Name: 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline
• SMILES: c1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4s3)c(-c3ccc4ccccc4n3)c3c(-c4nccc5ccccc45)c(-c4cnc5ccccc5n4)[nH]c23)nc1
• InChI: InChI=1S/C50H29N9S/c1-4-13-32-29(10-1)20-23-53-47(32)45-44-41(36-19-18-30-11-2-5-14-33(30)57-36)43(40-26-31-12-3-8-17-39(31)60-40)42(37-27-51-24-25-52-37)46(50-54-21-9-22-55-50)49(44)59-48(45)38-28-56-34-15-6-7-16-35(34)58-38/h1-28,59H
• InChIKey: UHKRGZDREWGLLB-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 118.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.91
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline?

The IUPAC name of 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline (CID 141152611) is 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline.

What is the SMILES notation for 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline?

The canonical SMILES for 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline is c1cnc(-c2c(-c3cnccn3)c(-c3cc4ccccc4s3)c(-c3ccc4ccccc4n3)c3c(-c4nccc5ccccc45)c(-c4cnc5ccccc5n4)[nH]c23)nc1.

What is the InChIKey of 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline?

The InChIKey is UHKRGZDREWGLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N9S/c1-4-13-32-29(10-1)20-23-53-47(32)45-44-41(36-19-18-30-11-2-5-14-33(30)57-36)43(40-26-31-12-3-8-17-39(31)60-40)42(37-27-51-24-25-52-37)46(50-54-21-9-22-55-50)49(44)59-48(45)38-28-56-34-15-6-7-16-35(34)58-38/h1-28,59H.

What are the key properties of 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline?

2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline has a molecular weight of 787.91 g/mol, XLogP of 12.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline is sourced from PubChem (CID 141152611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).