(7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

C23H22N2O5S2 — CID 4780985

About (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

(7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (PubChem CID 4780985) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

Molecular Properties

• Compound Name: (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
• PubChem CID: 4780985
• Molecular Formula: C23H22N2O5S2
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.10
• IUPAC Name: (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
• SMILES: Cc1ccc2c(COC(=O)C(C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)cc(=O)oc2c1
• InChI: InChI=1S/C23H22N2O5S2/c1-11-5-6-16-15(8-19(26)30-17(16)7-11)9-29-23(28)14(4)31-10-18-24-21(27)20-12(2)13(3)32-22(20)25-18/h5-8,14H,9-10H2,1-4H3,(H,24,25,27)
• InChIKey: CDXUFVJVBIKEPN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 102.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (CID 4780985) is (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is Cc1ccc2c(COC(=O)C(C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)cc(=O)oc2c1.

What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

The InChIKey is CDXUFVJVBIKEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-11-5-6-16-15(8-19(26)30-17(16)7-11)9-29-23(28)14(4)31-10-18-24-21(27)20-12(2)13(3)32-22(20)25-18/h5-8,14H,9-10H2,1-4H3,(H,24,25,27).

What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

(7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate has a molecular weight of 470.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-2-oxochromen-4-yl)methyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 4780985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).