ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H20Cl2N2O2S — CID 41010098

About ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 41010098) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 41010098
• Molecular Formula: C21H20Cl2N2O2S
• Molecular Weight: 435.38 g/mol
• Exact Mass: 434.06
• IUPAC Name: ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2ccccc2Cl)C(=S)N[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C21H20Cl2N2O2S/c1-3-27-20(26)18-13(2)25(12-15-6-4-5-7-17(15)23)21(28)24-19(18)14-8-10-16(22)11-9-14/h4-11,19H,3,12H2,1-2H3,(H,24,28)/t19-/m0/s1
• InChIKey: PQGPUZXIKKQMAD-IBGZPJMESA-N
• XLogP: 5.26
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.38
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 41010098) is ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2Cl)C(=S)N[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is PQGPUZXIKKQMAD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c1-3-27-20(26)18-13(2)25(12-15-6-4-5-7-17(15)23)21(28)24-19(18)14-8-10-16(22)11-9-14/h4-11,19H,3,12H2,1-2H3,(H,24,28)/t19-/m0/s1.

What are the key properties of ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 435.38 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 41010098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).