ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate

C19H27N3O5S2 — CID 55726458

About ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate

ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate (PubChem CID 55726458) has the molecular formula C19H27N3O5S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate
• PubChem CID: 55726458
• Molecular Formula: C19H27N3O5S2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.14
• IUPAC Name: ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate
• SMILES: CCOC(=O)CN(CCOC)C(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
• InChI: InChI=1S/C19H27N3O5S2/c1-6-27-15(23)9-22(7-8-26-5)19(25)13(4)28-10-14-20-17(24)16-11(2)12(3)29-18(16)21-14/h13H,6-10H2,1-5H3,(H,20,21,24)
• InChIKey: PBDVQVPXRIKJMT-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate?

The IUPAC name of ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate (CID 55726458) is ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate.

What is the SMILES notation for ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate?

The canonical SMILES for ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate is CCOC(=O)CN(CCOC)C(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1.

What is the InChIKey of ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate?

The InChIKey is PBDVQVPXRIKJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S2/c1-6-27-15(23)9-22(7-8-26-5)19(25)13(4)28-10-14-20-17(24)16-11(2)12(3)29-18(16)21-14/h13H,6-10H2,1-5H3,(H,20,21,24).

What are the key properties of ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate?

ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate has a molecular weight of 441.58 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate is sourced from PubChem (CID 55726458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).