5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C23H30ClN3O3S — CID 93195132

About 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93195132) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 93195132
• Molecular Formula: C23H30ClN3O3S
• Molecular Weight: 464.03 g/mol
• Exact Mass: 463.17
• IUPAC Name: 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC(C)COC[C@@H](O)CN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)C(C)C
• InChI: InChI=1S/C23H30ClN3O3S/c1-14(2)11-30-12-18(28)9-27(15(3)4)10-20-25-22(29)21-19(13-31-23(21)26-20)16-5-7-17(24)8-6-16/h5-8,13-15,18,28H,9-12H2,1-4H3,(H,25,26,29)/t18-/m0/s1
• InChIKey: BHHZCLGCVWRDIT-SFHVURJKSA-N
• XLogP: 4.55
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.03
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 93195132) is 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)COC[C@@H](O)CN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)C(C)C.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is BHHZCLGCVWRDIT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-14(2)11-30-12-18(28)9-27(15(3)4)10-20-25-22(29)21-19(13-31-23(21)26-20)16-5-7-17(24)8-6-16/h5-8,13-15,18,28H,9-12H2,1-4H3,(H,25,26,29)/t18-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 464.03 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93195132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).