6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one

C22H18ClN3O2S — CID 58851837

IUPAC6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H18ClN3O2S/c23-16-3-1-15(2-4-16)20-13-19-21(29-20)22(27)26(14-24-19)18-7-5-17(6-8-18)25-9-11-28-12-10-25/h1-8,13-14H,9-12H2
InChIKeyTVHVVHMQIMMNDX-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.60
Rot. Bonds3

About 6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 58851837) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID58851837
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H18ClN3O2S/c23-16-3-1-15(2-4-16)20-13-19-21(29-20)22(27)26(14-24-19)18-7-5-17(6-8-18)25-9-11-28-12-10-25/h1-8,13-14H,9-12H2
InChIKeyTVHVVHMQIMMNDX-UHFFFAOYSA-N
XLogP4.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one (CID 58851837) is 6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is TVHVVHMQIMMNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c23-16-3-1-15(2-4-16)20-13-19-21(29-20)22(27)26(14-24-19)18-7-5-17(6-8-18)25-9-11-28-12-10-25/h1-8,13-14H,9-12H2.
What are the key properties of 6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 423.93 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58851837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).