methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H24Cl2N2O4S — CID 124541477

About methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 124541477) has the molecular formula C27H24Cl2N2O4S and a molecular weight of 543.47 g/mol. Its IUPAC name is methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 124541477
• Molecular Formula: C27H24Cl2N2O4S
• Molecular Weight: 543.47 g/mol
• Exact Mass: 542.08
• IUPAC Name: methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OC)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H24Cl2N2O4S/c1-3-34-22-13-17(10-12-21(22)35-15-18-9-11-19(28)14-20(18)29)25-23(26(32)33-2)24(30-27(36)31-25)16-7-5-4-6-8-16/h4-14,25H,3,15H2,1-2H3,(H2,30,31,36)/t25-/m0/s1
• InChIKey: RUZMOZVXBRSMJD-VWLOTQADSA-N
• XLogP: 6.07
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 124541477) is methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OC)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is RUZMOZVXBRSMJD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4S/c1-3-34-22-13-17(10-12-21(22)35-15-18-9-11-19(28)14-20(18)29)25-23(26(32)33-2)24(30-27(36)31-25)16-7-5-4-6-8-16/h4-14,25H,3,15H2,1-2H3,(H2,30,31,36)/t25-/m0/s1.

What are the key properties of methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 543.47 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 124541477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).