diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate

C24H31ClN2O4S — CID 54483465

IUPACdiethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(CSCCNC(C)C)c(C(=O)OCC)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H31ClN2O4S/c1-6-30-23(28)20-16(5)27-19(14-32-12-11-26-15(3)4)22(24(29)31-7-2)21(20)17-9-8-10-18(25)13-17/h8-10,13,15,26H,6-7,11-12,14H2,1-5H3
InChIKeyXQQRUZKITAVECS-UHFFFAOYSA-N
MW479.04 g/mol
LogP5.30
Rot. Bonds11

About diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate

diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate (PubChem CID 54483465) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate
PubChem CID54483465
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Namediethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(CSCCNC(C)C)c(C(=O)OCC)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H31ClN2O4S/c1-6-30-23(28)20-16(5)27-19(14-32-12-11-26-15(3)4)22(24(29)31-7-2)21(20)17-9-8-10-18(25)13-17/h8-10,13,15,26H,6-7,11-12,14H2,1-5H3
InChIKeyXQQRUZKITAVECS-UHFFFAOYSA-N
XLogP5.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.04
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 10071515
ethyl 6-(3-chlorophenyl)-2-methylpyridine-3-carboxylate
CID 112561955
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-chlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898679
ethyl 6-(3-chlorophenyl)-2-propan-2-ylpyridine-3-carboxylate
CID 116533326
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 5-(3-chlorophenyl)-2-methyl-1,3-oxazole-4-carboxylate
CID 69189763
ethyl 2-benzyl-6-(3-chlorophenyl)-4-methylpyridine-3-carboxylate
CID 175029958
ethyl 2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 12603733
diethyl 2,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232497
diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 11291749
ethyl 3-chloro-6-(3-chlorophenyl)pyridazine-4-carboxylate
CID 121205199

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate (CID 54483465) is diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate is CCOC(=O)c1c(C)nc(CSCCNC(C)C)c(C(=O)OCC)c1-c1cccc(Cl)c1.
What is the InChIKey of diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate?
The InChIKey is XQQRUZKITAVECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-6-30-23(28)20-16(5)27-19(14-32-12-11-26-15(3)4)22(24(29)31-7-2)21(20)17-9-8-10-18(25)13-17/h8-10,13,15,26H,6-7,11-12,14H2,1-5H3.
What are the key properties of diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate?
diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate has a molecular weight of 479.04 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-chlorophenyl)-2-methyl-6-[2-(propan-2-ylamino)ethylsulfanylmethyl]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 54483465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).