ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate

C22H19Cl2NO2S2 — CID 6426572

IUPACethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(Sc2ccc(C)cc2)c(Cl)c1Sc1ccc(C)cc1
InChIInChI=1S/C22H19Cl2NO2S2/c1-4-27-22(26)17-19(28-15-9-5-13(2)6-10-15)18(23)21(25-20(17)24)29-16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3
InChIKeyATRGSTQSGHXANN-UHFFFAOYSA-N
MW464.44 g/mol
LogP7.48
Rot. Bonds6

About ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate

ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate (PubChem CID 6426572) has the molecular formula C22H19Cl2NO2S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate
PubChem CID6426572
Molecular FormulaC22H19Cl2NO2S2
Molecular Weight464.44 g/mol
Exact Mass463.02
IUPAC Nameethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(Sc2ccc(C)cc2)c(Cl)c1Sc1ccc(C)cc1
InChIInChI=1S/C22H19Cl2NO2S2/c1-4-27-22(26)17-19(28-15-9-5-13(2)6-10-15)18(23)21(25-20(17)24)29-16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3
InChIKeyATRGSTQSGHXANN-UHFFFAOYSA-N
XLogP7.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
CID 134843538
ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828
ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate
CID 46210296
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10614988
ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate
CID 132962009
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 5-(3,4-dichlorophenyl)sulfanyl-2H-triazole-4-carboxylate
CID 149339072

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate (CID 6426572) is ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate is CCOC(=O)c1c(Cl)nc(Sc2ccc(C)cc2)c(Cl)c1Sc1ccc(C)cc1.
What is the InChIKey of ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate?
The InChIKey is ATRGSTQSGHXANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO2S2/c1-4-27-22(26)17-19(28-15-9-5-13(2)6-10-15)18(23)21(25-20(17)24)29-16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate?
ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate has a molecular weight of 464.44 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 6426572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).