3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C22H27FN2O5S2 — CID 19823365

IUPAC3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSCCNC=O)NC(C)=C(C(=O)OC)C1c1cc(SC)ccc1F
InChIInChI=1S/C22H27FN2O5S2/c1-5-30-22(28)20-17(11-32-9-8-24-12-26)25-13(2)18(21(27)29-3)19(20)15-10-14(31-4)6-7-16(15)23/h6-7,10,12,19,25H,5,8-9,11H2,1-4H3,(H,24,26)
InChIKeyAIVNCTXQKRMFBJ-UHFFFAOYSA-N
MW482.60 g/mol
LogP2.98
Rot. Bonds11

About 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19823365) has the molecular formula C22H27FN2O5S2 and a molecular weight of 482.60 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19823365
Molecular FormulaC22H27FN2O5S2
Molecular Weight482.60 g/mol
Exact Mass482.13
IUPAC Name3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSCCNC=O)NC(C)=C(C(=O)OC)C1c1cc(SC)ccc1F
InChIInChI=1S/C22H27FN2O5S2/c1-5-30-22(28)20-17(11-32-9-8-24-12-26)25-13(2)18(21(27)29-3)19(20)15-10-14(31-4)6-7-16(15)23/h6-7,10,12,19,25H,5,8-9,11H2,1-4H3,(H,24,26)
InChIKeyAIVNCTXQKRMFBJ-UHFFFAOYSA-N
XLogP2.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19823365) is 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CSCCNC=O)NC(C)=C(C(=O)OC)C1c1cc(SC)ccc1F.
What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AIVNCTXQKRMFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S2/c1-5-30-22(28)20-17(11-32-9-8-24-12-26)25-13(2)18(21(27)29-3)19(20)15-10-14(31-4)6-7-16(15)23/h6-7,10,12,19,25H,5,8-9,11H2,1-4H3,(H,24,26).
What are the key properties of 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 482.60 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 4-(2-fluoro-5-methylsulfanylphenyl)-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19823365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).