2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline

C28H19N3S — CID 162661162

IUPAC2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline
SMILESc1ccc(-c2cc(-c3ccn(-c4ccccc4)n3)c3cccc(-c4cccs4)c3n2)cc1
InChIInChI=1S/C28H19N3S/c1-3-9-20(10-4-1)26-19-24(25-16-17-31(30-25)21-11-5-2-6-12-21)22-13-7-14-23(28(22)29-26)27-15-8-18-32-27/h1-19H
InChIKeyBZGVVMSQIKFNIB-UHFFFAOYSA-N
MW429.55 g/mol
LogP7.48
Rot. Bonds4

About 2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline

2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline (PubChem CID 162661162) has the molecular formula C28H19N3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline.

Molecular Properties

Compound Name2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline
PubChem CID162661162
Molecular FormulaC28H19N3S
Molecular Weight429.55 g/mol
Exact Mass429.13
IUPAC Name2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline
SMILESc1ccc(-c2cc(-c3ccn(-c4ccccc4)n3)c3cccc(-c4cccs4)c3n2)cc1
InChIInChI=1S/C28H19N3S/c1-3-9-20(10-4-1)26-19-24(25-16-17-31(30-25)21-11-5-2-6-12-21)22-13-7-14-23(28(22)29-26)27-15-8-18-32-27/h1-19H
InChIKeyBZGVVMSQIKFNIB-UHFFFAOYSA-N
XLogP7.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline?
The IUPAC name of 2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline (CID 162661162) is 2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline.
What is the SMILES notation for 2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline?
The canonical SMILES for 2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline is c1ccc(-c2cc(-c3ccn(-c4ccccc4)n3)c3cccc(-c4cccs4)c3n2)cc1.
What is the InChIKey of 2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline?
The InChIKey is BZGVVMSQIKFNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3S/c1-3-9-20(10-4-1)26-19-24(25-16-17-31(30-25)21-11-5-2-6-12-21)22-13-7-14-23(28(22)29-26)27-15-8-18-32-27/h1-19H.
What are the key properties of 2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline?
2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline has a molecular weight of 429.55 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline is sourced from PubChem (CID 162661162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).