methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H21ClN3O3S+ — CID 7457074

About methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457074) has the molecular formula C17H21ClN3O3S+ and a molecular weight of 382.89 g/mol. Its IUPAC name is methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7457074
• Molecular Formula: C17H21ClN3O3S+
• Molecular Weight: 382.89 g/mol
• Exact Mass: 382.10
• IUPAC Name: methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O3S/c1-24-16(22)14-13(10-21-6-8-25-9-7-21)19-17(23)20-15(14)11-4-2-3-5-12(11)18/h2-5,15H,6-10H2,1H3,(H2,19,20,23)/p+1/t15-/m1/s1
• InChIKey: WYLDYVKSFAVUJC-OAHLLOKOSA-O
• XLogP: 0.75
• TPSA: 71.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.89
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7457074) is methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@@H]1c1ccccc1Cl.

What is the InChIKey of methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is WYLDYVKSFAVUJC-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H20ClN3O3S/c1-24-16(22)14-13(10-21-6-8-25-9-7-21)19-17(23)20-15(14)11-4-2-3-5-12(11)18/h2-5,15H,6-10H2,1H3,(H2,19,20,23)/p+1/t15-/m1/s1.

What are the key properties of methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).