methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate

C27H23ClN2O5S — CID 51558480

About methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate

methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate (PubChem CID 51558480) has the molecular formula C27H23ClN2O5S and a molecular weight of 523.01 g/mol. Its IUPAC name is methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate
• PubChem CID: 51558480
• Molecular Formula: C27H23ClN2O5S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.10
• IUPAC Name: methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1cc(Cl)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC
• InChI: InChI=1S/C27H23ClN2O5S/c1-33-20-13-18(19(28)14-21(20)35-15-22(31)34-2)25-23(26(32)17-11-7-4-8-12-17)24(29-27(36)30-25)16-9-5-3-6-10-16/h3-14,25H,15H2,1-2H3,(H2,29,30,36)/t25-/m1/s1
• InChIKey: OXRMOFVZOIBHJR-RUZDIDTESA-N
• XLogP: 4.71
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate (CID 51558480) is methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate is COC(=O)COc1cc(Cl)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC.

What is the InChIKey of methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate?

The InChIKey is OXRMOFVZOIBHJR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23ClN2O5S/c1-33-20-13-18(19(28)14-21(20)35-15-22(31)34-2)25-23(26(32)17-11-7-4-8-12-17)24(29-27(36)30-25)16-9-5-3-6-10-16/h3-14,25H,15H2,1-2H3,(H2,29,30,36)/t25-/m1/s1.

What are the key properties of methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate?

methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate has a molecular weight of 523.01 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate is sourced from PubChem (CID 51558480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).