ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate

C21H17ClN4O3S — CID 123831307

IUPACethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate
SMILESCCOC(=O)C(/N=N/c1cccc(Sc2cccnc2)c1)C(=O)c1cccnc1Cl
InChIInChI=1S/C21H17ClN4O3S/c1-2-29-21(28)18(19(27)17-9-5-11-24-20(17)22)26-25-14-6-3-7-15(12-14)30-16-8-4-10-23-13-16/h3-13,18H,2H2,1H3/b26-25+
InChIKeyYRBDSWFPSRXAJL-OCEACIFDSA-N
MW440.91 g/mol
LogP5.18
Rot. Bonds8

About ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate

ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate (PubChem CID 123831307) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate
PubChem CID123831307
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Nameethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate
SMILESCCOC(=O)C(/N=N/c1cccc(Sc2cccnc2)c1)C(=O)c1cccnc1Cl
InChIInChI=1S/C21H17ClN4O3S/c1-2-29-21(28)18(19(27)17-9-5-11-24-20(17)22)26-25-14-6-3-7-15(12-14)30-16-8-4-10-23-13-16/h3-13,18H,2H2,1H3/b26-25+
InChIKeyYRBDSWFPSRXAJL-OCEACIFDSA-N
XLogP5.18
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate?
The IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate (CID 123831307) is ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate.
What is the SMILES notation for ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate?
The canonical SMILES for ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate is CCOC(=O)C(/N=N/c1cccc(Sc2cccnc2)c1)C(=O)c1cccnc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate?
The InChIKey is YRBDSWFPSRXAJL-OCEACIFDSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-2-29-21(28)18(19(27)17-9-5-11-24-20(17)22)26-25-14-6-3-7-15(12-14)30-16-8-4-10-23-13-16/h3-13,18H,2H2,1H3/b26-25+.
What are the key properties of ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate?
ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate has a molecular weight of 440.91 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]propanoate is sourced from PubChem (CID 123831307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).