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

C19H20N2O3S2 — CID 44639670

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

propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 44639670) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
• PubChem CID: 44639670
• Molecular Formula: C19H20N2O3S2
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.09
• IUPAC Name: propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
• SMILES: Cc1sc2nc(SC(C)C(=O)OC(C)C)[nH]c(=O)c2c1-c1ccccc1
• InChI: InChI=1S/C19H20N2O3S2/c1-10(2)24-18(23)12(4)26-19-20-16(22)15-14(11(3)25-17(15)21-19)13-8-6-5-7-9-13/h5-10,12H,1-4H3,(H,20,21,22)
• InChIKey: RJHKHUMIGXLGGH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate (CID 44639670) is propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate.

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

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

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

The InChIKey is RJHKHUMIGXLGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-10(2)24-18(23)12(4)26-19-20-16(22)15-14(11(3)25-17(15)21-19)13-8-6-5-7-9-13/h5-10,12H,1-4H3,(H,20,21,22).

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

propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 388.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 44639670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).