ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate

C19H15ClN4O3S — CID 658286

IUPACethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H15ClN4O3S/c1-2-27-16(26)7-13(25)10-28-19-15(9-22)17(14(8-21)18(23)24-19)11-3-5-12(20)6-4-11/h3-6H,2,7,10H2,1H3,(H2,23,24)
InChIKeyRTTXJVRGSKNVCD-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.34
Rot. Bonds7

About ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate

ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate (PubChem CID 658286) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate
PubChem CID658286
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Nameethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H15ClN4O3S/c1-2-27-16(26)7-13(25)10-28-19-15(9-22)17(14(8-21)18(23)24-19)11-3-5-12(20)6-4-11/h3-6H,2,7,10H2,1H3,(H2,23,24)
InChIKeyRTTXJVRGSKNVCD-UHFFFAOYSA-N
XLogP3.34
TPSA129.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate (CID 658286) is ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The InChIKey is RTTXJVRGSKNVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-2-27-16(26)7-13(25)10-28-19-15(9-22)17(14(8-21)18(23)24-19)11-3-5-12(20)6-4-11/h3-6H,2,7,10H2,1H3,(H2,23,24).
What are the key properties of ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate has a molecular weight of 414.87 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-amino-4-(4-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 658286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).