5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C24H31ClN2O5S — CID 151643009

IUPAC5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(SCCNC=O)N(C)C(C)=C(C(=O)OC(C)(C)C)C1c1cccc(Cl)c1
InChIInChI=1S/C24H31ClN2O5S/c1-7-31-22(29)20-19(16-9-8-10-17(25)13-16)18(23(30)32-24(3,4)5)15(2)27(6)21(20)33-12-11-26-14-28/h8-10,13-14,19H,7,11-12H2,1-6H3,(H,26,28)
InChIKeyQSXVAKJUQDYCGV-UHFFFAOYSA-N
MW495.04 g/mol
LogP4.24
Rot. Bonds9

About 5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 151643009) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID151643009
Molecular FormulaC24H31ClN2O5S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC Name5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(SCCNC=O)N(C)C(C)=C(C(=O)OC(C)(C)C)C1c1cccc(Cl)c1
InChIInChI=1S/C24H31ClN2O5S/c1-7-31-22(29)20-19(16-9-8-10-17(25)13-16)18(23(30)32-24(3,4)5)15(2)27(6)21(20)33-12-11-26-14-28/h8-10,13-14,19H,7,11-12H2,1-6H3,(H,26,28)
InChIKeyQSXVAKJUQDYCGV-UHFFFAOYSA-N
XLogP4.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 19823417
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
[4-(3-chlorophenyl)-3-ethoxycarbonyl-2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-methylborinic acid
CID 59046018
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052
3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
[amino-[[4-(3-chlorophenyl)-3,5,6-tris(ethoxycarbonyl)-1,4-dihydropyridin-2-yl]methylsulfanyl]methylidene]azanium chloride
CID 67867621
ethyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663300
ethyl (4S)-2-amino-4-(3-chlorophenyl)-6-methyl-5-(phenylcarbamoyl)-4H-pyran-3-carboxylate
CID 8613933
ethyl 2-amino-6-tert-butyl-4-(3-chlorophenyl)-5-cyano-4H-pyran-3-carboxylate
CID 110190831
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 151643009) is 5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(SCCNC=O)N(C)C(C)=C(C(=O)OC(C)(C)C)C1c1cccc(Cl)c1.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is QSXVAKJUQDYCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O5S/c1-7-31-22(29)20-19(16-9-8-10-17(25)13-16)18(23(30)32-24(3,4)5)15(2)27(6)21(20)33-12-11-26-14-28/h8-10,13-14,19H,7,11-12H2,1-6H3,(H,26,28).
What are the key properties of 5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 495.04 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 4-(3-chlorophenyl)-2-(2-formamidoethylsulfanyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 151643009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).