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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-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
SMILESc1ccc(-c2c3c(c(-c4cccnn4)c(-c4ncccn4)c2-c2cnccn2)N(c2ccc[nH]2)N(c2cccs2)O3)nc1
InChIInChI=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
InChIKeyCFDQOEMDXLOEMK-UHFFFAOYSA-N
MW580.64 g/mol
LogP6.38
Rot. Bonds6

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 Name6-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 CID141150934
Molecular FormulaC31H20N10OS
Molecular Weight580.64 g/mol
Exact Mass580.15
IUPAC Name6-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
SMILESc1ccc(-c2c3c(c(-c4cccnn4)c(-c4ncccn4)c2-c2cnccn2)N(c2ccc[nH]2)N(c2cccs2)O3)nc1
InChIInChI=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
InChIKeyCFDQOEMDXLOEMK-UHFFFAOYSA-N
XLogP6.38
TPSA121.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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).

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