[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

C18H25N3O4S2 — CID 7250501

About [2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (PubChem CID 7250501) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

Molecular Properties

• Compound Name: [2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
• PubChem CID: 7250501
• Molecular Formula: C18H25N3O4S2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.13
• IUPAC Name: [2-(2-methylpropylamino)-2-oxoethyl] (2R)-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)NCC(C)C)[nH]c(=O)c2c1C
• InChI: InChI=1S/C18H25N3O4S2/c1-9(2)6-19-14(22)7-25-18(24)12(5)26-8-13-20-16(23)15-10(3)11(4)27-17(15)21-13/h9,12H,6-8H2,1-5H3,(H,19,22)(H,20,21,23)/t12-/m1/s1
• InChIKey: DWLVPPNRCAVSRL-GFCCVEGCSA-N
• XLogP: 2.54
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (CID 7250501) is [2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

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

The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] (2R)-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)NCC(C)C)[nH]c(=O)c2c1C.

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

The InChIKey is DWLVPPNRCAVSRL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-9(2)6-19-14(22)7-25-18(24)12(5)26-8-13-20-16(23)15-10(3)11(4)27-17(15)21-13/h9,12H,6-8H2,1-5H3,(H,19,22)(H,20,21,23)/t12-/m1/s1.

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

[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate has a molecular weight of 411.55 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 7250501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).