[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

C17H23N3O4S2 — CID 7250493

About [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (PubChem CID 7250493) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

Molecular Properties

• Compound Name: [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
• PubChem CID: 7250493
• Molecular Formula: C17H23N3O4S2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.11
• IUPAC Name: [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
• SMILES: Cc1sc2nc(CS[C@@H](C)C(=O)OCC(=O)NC(C)C)[nH]c(=O)c2c1C
• InChI: InChI=1S/C17H23N3O4S2/c1-8(2)18-13(21)6-24-17(23)11(5)25-7-12-19-15(22)14-9(3)10(4)26-16(14)20-12/h8,11H,6-7H2,1-5H3,(H,18,21)(H,19,20,22)/t11-/m0/s1
• InChIKey: MXUFKLUTYYSUGM-NSHDSACASA-N
• XLogP: 2.29
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (CID 7250493) is [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is Cc1sc2nc(CS[C@@H](C)C(=O)OCC(=O)NC(C)C)[nH]c(=O)c2c1C.

What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

The InChIKey is MXUFKLUTYYSUGM-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-8(2)18-13(21)6-24-17(23)11(5)25-7-12-19-15(22)14-9(3)10(4)26-16(14)20-12/h8,11H,6-7H2,1-5H3,(H,18,21)(H,19,20,22)/t11-/m0/s1.

What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate has a molecular weight of 397.52 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 7250493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).