2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H25N3OS — CID 25353918

About 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 25353918) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 25353918
• Molecular Formula: C20H25N3OS
• Molecular Weight: 355.51 g/mol
• Exact Mass: 355.17
• IUPAC Name: 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC[C@H](C)c1ccc(N[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
• InChI: InChI=1S/C20H25N3OS/c1-6-11(2)15-7-9-16(10-8-15)21-13(4)18-22-19(24)17-12(3)14(5)25-20(17)23-18/h7-11,13,21H,6H2,1-5H3,(H,22,23,24)/t11-,13-/m0/s1
• InChIKey: XOFXTHHQPUGRQH-AAEUAGOBSA-N
• XLogP: 5.29
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 25353918) is 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is CC[C@H](C)c1ccc(N[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1.

What is the InChIKey of 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is XOFXTHHQPUGRQH-AAEUAGOBSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-6-11(2)15-7-9-16(10-8-15)21-13(4)18-22-19(24)17-12(3)14(5)25-20(17)23-18/h7-11,13,21H,6H2,1-5H3,(H,22,23,24)/t11-,13-/m0/s1.

What are the key properties of 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?

2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 355.51 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25353918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).