5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C21H14ClN3O2S — CID 72723777

IUPAC5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C1CC(c2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)N1c1ccccc1
InChIInChI=1S/C21H14ClN3O2S/c22-13-8-6-12(7-9-13)15-11-28-21-18(15)20(27)23-19(24-21)16-10-17(26)25(16)14-4-2-1-3-5-14/h1-9,11,16H,10H2,(H,23,24,27)
InChIKeyZHWWKMKQNVWLQA-UHFFFAOYSA-N
MW407.88 g/mol
LogP4.78
Rot. Bonds3

About 5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 72723777) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID72723777
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C1CC(c2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)N1c1ccccc1
InChIInChI=1S/C21H14ClN3O2S/c22-13-8-6-12(7-9-13)15-11-28-21-18(15)20(27)23-19(24-21)16-10-17(26)25(16)14-4-2-1-3-5-14/h1-9,11,16H,10H2,(H,23,24,27)
InChIKeyZHWWKMKQNVWLQA-UHFFFAOYSA-N
XLogP4.78
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 72723777) is 5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is O=C1CC(c2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)N1c1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZHWWKMKQNVWLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c22-13-8-6-12(7-9-13)15-11-28-21-18(15)20(27)23-19(24-21)16-10-17(26)25(16)14-4-2-1-3-5-14/h1-9,11,16H,10H2,(H,23,24,27).
What are the key properties of 5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 407.88 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(4-oxo-1-phenylazetidin-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 72723777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).