O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate

C30H24N6O3S — CID 126337347

IUPACO-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate
SMILESO=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)c1ccc(OC(=S)N2CCOCC2)cc1
InChIInChI=1S/C30H24N6O3S/c37-29(20-7-10-22(11-8-20)39-30(40)36-15-17-38-18-16-36)33-21-9-12-23-26(19-21)35-28(25-6-2-4-14-32-25)27(34-23)24-5-1-3-13-31-24/h1-14,19H,15-18H2,(H,33,37)
InChIKeyDBDUYYIZNRFBQY-UHFFFAOYSA-N
MW548.63 g/mol
LogP5.00
Rot. Bonds5

About O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate

O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate (PubChem CID 126337347) has the molecular formula C30H24N6O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate.

Molecular Properties

Compound NameO-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate
PubChem CID126337347
Molecular FormulaC30H24N6O3S
Molecular Weight548.63 g/mol
Exact Mass548.16
IUPAC NameO-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate
SMILESO=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)c1ccc(OC(=S)N2CCOCC2)cc1
InChIInChI=1S/C30H24N6O3S/c37-29(20-7-10-22(11-8-20)39-30(40)36-15-17-38-18-16-36)33-21-9-12-23-26(19-21)35-28(25-6-2-4-14-32-25)27(34-23)24-5-1-3-13-31-24/h1-14,19H,15-18H2,(H,33,37)
InChIKeyDBDUYYIZNRFBQY-UHFFFAOYSA-N
XLogP5.00
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate?
The IUPAC name of O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate (CID 126337347) is O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate.
What is the SMILES notation for O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate?
The canonical SMILES for O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate is O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)c1ccc(OC(=S)N2CCOCC2)cc1.
What is the InChIKey of O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate?
The InChIKey is DBDUYYIZNRFBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O3S/c37-29(20-7-10-22(11-8-20)39-30(40)36-15-17-38-18-16-36)33-21-9-12-23-26(19-21)35-28(25-6-2-4-14-32-25)27(34-23)24-5-1-3-13-31-24/h1-14,19H,15-18H2,(H,33,37).
What are the key properties of O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate?
O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate has a molecular weight of 548.63 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(2,3-dipyridin-2-ylquinoxalin-6-yl)carbamoyl]phenyl] morpholine-4-carbothioate is sourced from PubChem (CID 126337347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).