2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C24H31N3O3S — CID 93195343

About 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93195343) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 93195343
• Molecular Formula: C24H31N3O3S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.21
• IUPAC Name: 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(C)c(-c2csc3nc(CN(C[C@H](O)COC(C)C)C4CC4)[nH]c(=O)c23)c1
• InChI: InChI=1S/C24H31N3O3S/c1-14(2)30-12-18(28)10-27(17-7-8-17)11-21-25-23(29)22-20(13-31-24(22)26-21)19-9-15(3)5-6-16(19)4/h5-6,9,13-14,17-18,28H,7-8,10-12H2,1-4H3,(H,25,26,29)/t18-/m0/s1
• InChIKey: SBWCBKMBKCLEJR-SFHVURJKSA-N
• XLogP: 4.02
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 93195343) is 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(C)c(-c2csc3nc(CN(C[C@H](O)COC(C)C)C4CC4)[nH]c(=O)c23)c1.

What is the InChIKey of 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is SBWCBKMBKCLEJR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-14(2)30-12-18(28)10-27(17-7-8-17)11-21-25-23(29)22-20(13-31-24(22)26-21)19-9-15(3)5-6-16(19)4/h5-6,9,13-14,17-18,28H,7-8,10-12H2,1-4H3,(H,25,26,29)/t18-/m0/s1.

What are the key properties of 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 441.60 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93195343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).