3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C23H16ClN3O2S — CID 24596660

IUPAC3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3ncc(-c4ccc(Cl)cc4)o3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C23H16ClN3O2S/c1-14-20(16-5-3-2-4-6-16)21-22(30-14)26-13-27(23(21)28)12-19-25-11-18(29-19)15-7-9-17(24)10-8-15/h2-11,13H,12H2,1H3
InChIKeyTZXACDIOBFLNQT-UHFFFAOYSA-N
MW433.92 g/mol
LogP5.79
Rot. Bonds4

About 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 24596660) has the molecular formula C23H16ClN3O2S and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID24596660
Molecular FormulaC23H16ClN3O2S
Molecular Weight433.92 g/mol
Exact Mass433.07
IUPAC Name3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(Cc3ncc(-c4ccc(Cl)cc4)o3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C23H16ClN3O2S/c1-14-20(16-5-3-2-4-6-16)21-22(30-14)26-13-27(23(21)28)12-19-25-11-18(29-19)15-7-9-17(24)10-8-15/h2-11,13H,12H2,1H3
InChIKeyTZXACDIOBFLNQT-UHFFFAOYSA-N
XLogP5.79
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 24596660) is 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(Cc3ncc(-c4ccc(Cl)cc4)o3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is TZXACDIOBFLNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O2S/c1-14-20(16-5-3-2-4-6-16)21-22(30-14)26-13-27(23(21)28)12-19-25-11-18(29-19)15-7-9-17(24)10-8-15/h2-11,13H,12H2,1H3.
What are the key properties of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 433.92 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24596660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).