6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole

C31H20N10OS — CID 141150934

About 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole

6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole (PubChem CID 141150934) has the molecular formula C31H20N10OS and a molecular weight of 580.64 g/mol. Its IUPAC name is 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole.

Molecular Properties

• Compound Name: 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole
• PubChem CID: 141150934
• Molecular Formula: C31H20N10OS
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.15
• IUPAC Name: 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole
• SMILES: c1ccc(-c2c3c(c(-c4cccnn4)c(-c4ncccn4)c2-c2cnccn2)N(c2ccc[nH]2)N(c2cccs2)O3)nc1
• InChI: InChI=1S/C31H20N10OS/c1-2-11-33-20(7-1)27-25(22-19-32-16-17-34-22)28(31-36-13-6-14-37-31)26(21-8-3-15-38-39-21)29-30(27)42-41(24-10-5-18-43-24)40(29)23-9-4-12-35-23/h1-19,35H
• InChIKey: CFDQOEMDXLOEMK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 121.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole?

The IUPAC name of 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole (CID 141150934) is 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole.

What is the SMILES notation for 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole?

The canonical SMILES for 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole is c1ccc(-c2c3c(c(-c4cccnn4)c(-c4ncccn4)c2-c2cnccn2)N(c2ccc[nH]2)N(c2cccs2)O3)nc1.

What is the InChIKey of 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole?

The InChIKey is CFDQOEMDXLOEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N10OS/c1-2-11-33-20(7-1)27-25(22-19-32-16-17-34-22)28(31-36-13-6-14-37-31)26(21-8-3-15-38-39-21)29-30(27)42-41(24-10-5-18-43-24)40(29)23-9-4-12-35-23/h1-19,35H.

What are the key properties of 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole?

6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole has a molecular weight of 580.64 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole is sourced from PubChem (CID 141150934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).