ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate

C22H18N2O4S — CID 15359410

IUPACethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N)C(C)=O
InChIInChI=1S/C22H18N2O4S/c1-3-27-22(26)20(14(2)25)29-21-17(13-23)16(19-10-7-11-28-19)12-18(24-21)15-8-5-4-6-9-15/h4-12,20H,3H2,1-2H3
InChIKeyXIIGBSBLZUMRAQ-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.49
Rot. Bonds7

About ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate

ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate (PubChem CID 15359410) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate
PubChem CID15359410
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Nameethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N)C(C)=O
InChIInChI=1S/C22H18N2O4S/c1-3-27-22(26)20(14(2)25)29-21-17(13-23)16(19-10-7-11-28-19)12-18(24-21)15-8-5-4-6-9-15/h4-12,20H,3H2,1-2H3
InChIKeyXIIGBSBLZUMRAQ-UHFFFAOYSA-N
XLogP4.49
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate 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 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
CID 5120726
ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 1282692
2-(cyanomethylsulfanyl)-4-(furan-2-yl)-6-pyridin-3-ylpyridine-3-carbonitrile
CID 139219253
2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269903
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N,N-diphenylpropanamide
CID 23744241
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270290
5-cyano-4-(furan-2-yl)-6-methylpyridine-2-carboxamide
CID 134085841
(2S)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40582580
2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
CID 143568493
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
CID 3165371
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate
CID 71157377

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate (CID 15359410) is ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate is CCOC(=O)C(Sc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N)C(C)=O.
What is the InChIKey of ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The InChIKey is XIIGBSBLZUMRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-3-27-22(26)20(14(2)25)29-21-17(13-23)16(19-10-7-11-28-19)12-18(24-21)15-8-5-4-6-9-15/h4-12,20H,3H2,1-2H3.
What are the key properties of ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate?
ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate has a molecular weight of 406.46 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 15359410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).