2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one

C27H22N4O2S — CID 46885531

IUPAC2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc(-c3ccncc3)c(N3CCOCC3)s2)n1-c1ccccc1
InChIInChI=1S/C27H22N4O2S/c32-26-21-8-4-5-9-23(21)29-25(31(26)20-6-2-1-3-7-20)24-18-22(19-10-12-28-13-11-19)27(34-24)30-14-16-33-17-15-30/h1-13,18H,14-17H2
InChIKeyQJQLMIGGRSPOMT-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.01
Rot. Bonds4

About 2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one

2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one (PubChem CID 46885531) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one
PubChem CID46885531
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc(-c3ccncc3)c(N3CCOCC3)s2)n1-c1ccccc1
InChIInChI=1S/C27H22N4O2S/c32-26-21-8-4-5-9-23(21)29-25(31(26)20-6-2-1-3-7-20)24-18-22(19-10-12-28-13-11-19)27(34-24)30-14-16-33-17-15-30/h1-13,18H,14-17H2
InChIKeyQJQLMIGGRSPOMT-UHFFFAOYSA-N
XLogP5.01
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one?
The IUPAC name of 2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one (CID 46885531) is 2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one?
The canonical SMILES for 2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2cc(-c3ccncc3)c(N3CCOCC3)s2)n1-c1ccccc1.
What is the InChIKey of 2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one?
The InChIKey is QJQLMIGGRSPOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c32-26-21-8-4-5-9-23(21)29-25(31(26)20-6-2-1-3-7-20)24-18-22(19-10-12-28-13-11-19)27(34-24)30-14-16-33-17-15-30/h1-13,18H,14-17H2.
What are the key properties of 2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one?
2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one has a molecular weight of 466.57 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-morpholin-4-yl-4-pyridin-4-ylthiophen-2-yl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 46885531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).