(2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate

C22H17ClN2O3S — CID 992376

About (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate

(2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 992376) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate
• PubChem CID: 992376
• Molecular Formula: C22H17ClN2O3S
• Molecular Weight: 424.91 g/mol
• Exact Mass: 424.06
• IUPAC Name: (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate
• SMILES: C[C@@H](C(=O)OCc1ccccc1Cl)n1cnc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C22H17ClN2O3S/c1-14(22(27)28-11-16-9-5-6-10-18(16)23)25-13-24-20-19(21(25)26)17(12-29-20)15-7-3-2-4-8-15/h2-10,12-14H,11H2,1H3/t14-/m0/s1
• InChIKey: SAPDVJHXJCOBJL-AWEZNQCLSA-N
• XLogP: 5.08
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.91
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate?

The IUPAC name of (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate (CID 992376) is (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate.

What is the SMILES notation for (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate?

The canonical SMILES for (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate is C[C@@H](C(=O)OCc1ccccc1Cl)n1cnc2scc(-c3ccccc3)c2c1=O.

What is the InChIKey of (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate?

The InChIKey is SAPDVJHXJCOBJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-14(22(27)28-11-16-9-5-6-10-18(16)23)25-13-24-20-19(21(25)26)17(12-29-20)15-7-3-2-4-8-15/h2-10,12-14H,11H2,1H3/t14-/m0/s1.

What are the key properties of (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate?

(2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 424.91 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 992376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).