2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid

C16H14N2O3S2 — CID 44639673

About 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid

2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 44639673) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
• PubChem CID: 44639673
• Molecular Formula: C16H14N2O3S2
• Molecular Weight: 346.43 g/mol
• Exact Mass: 346.04
• IUPAC Name: 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
• SMILES: Cc1sc2nc(SC(C)C(=O)O)[nH]c(=O)c2c1-c1ccccc1
• InChI: InChI=1S/C16H14N2O3S2/c1-8-11(10-6-4-3-5-7-10)12-13(19)17-16(18-14(12)22-8)23-9(2)15(20)21/h3-7,9H,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: NPIFEXLOFBQJRJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 83.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.43
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?

The IUPAC name of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid (CID 44639673) is 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid.

What is the SMILES notation for 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?

The canonical SMILES for 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid is Cc1sc2nc(SC(C)C(=O)O)[nH]c(=O)c2c1-c1ccccc1.

What is the InChIKey of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?

The InChIKey is NPIFEXLOFBQJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-8-11(10-6-4-3-5-7-10)12-13(19)17-16(18-14(12)22-8)23-9(2)15(20)21/h3-7,9H,1-2H3,(H,20,21)(H,17,18,19).

What are the key properties of 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?

2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 346.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 44639673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).