2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid

C50H43BN8O6S2 — CID 161053461

IUPAC2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid
SMILESN#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2[nH]c1=O.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(-c2ccccc2)c1=O.OB(O)c1ccccc1
InChIInChI=1S/C25H20N4O2S.C19H16N4O2S.C6H7BO2/c26-17-20-23(27-12-14-28(15-13-27)25(31)22-11-6-16-32-22)19-9-4-5-10-21(19)29(24(20)30)18-7-2-1-3-8-18;20-12-14-17(13-4-1-2-5-15(13)21-18(14)24)22-7-9-23(10-8-22)19(25)16-6-3-11-26-16;8-7(9)6-4-2-1-3-5-6/h1-11,16H,12-15H2;1-6,11H,7-10H2,(H,21,24);1-5,8-9H
InChIKeyUCLBMSQYOZUKRH-UHFFFAOYSA-N
MW926.89 g/mol
LogP5.68
Rot. Bonds6

About 2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid

2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid (PubChem CID 161053461) has the molecular formula C50H43BN8O6S2 and a molecular weight of 926.89 g/mol. Its IUPAC name is 2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid.

Molecular Properties

Compound Name2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid
PubChem CID161053461
Molecular FormulaC50H43BN8O6S2
Molecular Weight926.89 g/mol
Exact Mass926.28
IUPAC Name2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid
SMILESN#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2[nH]c1=O.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(-c2ccccc2)c1=O.OB(O)c1ccccc1
InChIInChI=1S/C25H20N4O2S.C19H16N4O2S.C6H7BO2/c26-17-20-23(27-12-14-28(15-13-27)25(31)22-11-6-16-32-22)19-9-4-5-10-21(19)29(24(20)30)18-7-2-1-3-8-18;20-12-14-17(13-4-1-2-5-15(13)21-18(14)24)22-7-9-23(10-8-22)19(25)16-6-3-11-26-16;8-7(9)6-4-2-1-3-5-6/h1-11,16H,12-15H2;1-6,11H,7-10H2,(H,21,24);1-5,8-9H
InChIKeyUCLBMSQYOZUKRH-UHFFFAOYSA-N
XLogP5.68
TPSA190.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.89
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid?
The IUPAC name of 2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid (CID 161053461) is 2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid.
What is the SMILES notation for 2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid?
The canonical SMILES for 2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid is N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2[nH]c1=O.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(-c2ccccc2)c1=O.OB(O)c1ccccc1.
What is the InChIKey of 2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid?
The InChIKey is UCLBMSQYOZUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S.C19H16N4O2S.C6H7BO2/c26-17-20-23(27-12-14-28(15-13-27)25(31)22-11-6-16-32-22)19-9-4-5-10-21(19)29(24(20)30)18-7-2-1-3-8-18;20-12-14-17(13-4-1-2-5-15(13)21-18(14)24)22-7-9-23(10-8-22)19(25)16-6-3-11-26-16;8-7(9)6-4-2-1-3-5-6/h1-11,16H,12-15H2;1-6,11H,7-10H2,(H,21,24);1-5,8-9H.
What are the key properties of 2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid?
2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid has a molecular weight of 926.89 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carbonitrile;phenylboronic acid is sourced from PubChem (CID 161053461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).