2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H28N2O5S — CID 7316034

About 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7316034) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7316034
• Molecular Formula: C20H28N2O5S
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.17
• IUPAC Name: 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCSCC)cc1OC
• InChI: InChI=1S/C20H28N2O5S/c1-5-9-26-15-8-7-14(12-16(15)25-4)18-17(13(3)21-20(24)22-18)19(23)27-10-11-28-6-2/h7-8,12,18H,5-6,9-11H2,1-4H3,(H2,21,22,24)/t18-/m0/s1
• InChIKey: DRBPSFVURJJHAA-SFHVURJKSA-N
• XLogP: 3.41
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7316034) is 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCSCC)cc1OC.

What is the InChIKey of 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is DRBPSFVURJJHAA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-5-9-26-15-8-7-14(12-16(15)25-4)18-17(13(3)21-20(24)22-18)19(23)27-10-11-28-6-2/h7-8,12,18H,5-6,9-11H2,1-4H3,(H2,21,22,24)/t18-/m0/s1.

What are the key properties of 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7316034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).