[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

C22H21N3O6S2 — CID 26950482

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (PubChem CID 26950482) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)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-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
• PubChem CID: 26950482
• Molecular Formula: C22H21N3O6S2
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.09
• IUPAC Name: [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)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)c3ccc4c(c3)NC(=O)CO4)[nH]c(=O)c2c1C
• InChI: InChI=1S/C22H21N3O6S2/c1-10-11(2)33-21-19(10)20(28)24-17(25-21)9-32-12(3)22(29)31-7-15(26)13-4-5-16-14(6-13)23-18(27)8-30-16/h4-6,12H,7-9H2,1-3H3,(H,23,27)(H,24,25,28)/t12-/m0/s1
• InChIKey: BRFCQKWWVHJXMC-LBPRGKRZSA-N
• XLogP: 2.98
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)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-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (CID 26950482) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)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-(3-oxo-4H-1,4-benzoxazin-6-yl)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-(3-oxo-4H-1,4-benzoxazin-6-yl)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)c3ccc4c(c3)NC(=O)CO4)[nH]c(=O)c2c1C.

What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

The InChIKey is BRFCQKWWVHJXMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-10-11(2)33-21-19(10)20(28)24-17(25-21)9-32-12(3)22(29)31-7-15(26)13-4-5-16-14(6-13)23-18(27)8-30-16/h4-6,12H,7-9H2,1-3H3,(H,23,27)(H,24,25,28)/t12-/m0/s1.

What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate has a molecular weight of 487.56 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 26950482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).