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

C22H20N4O4S — CID 58740033

IUPACethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESC=CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)CC(=O)OCC)c2C#N)cc1
InChIInChI=1S/C22H20N4O4S/c1-3-9-30-16-7-5-14(6-8-16)20-17(11-23)21(25)26-22(18(20)12-24)31-13-15(27)10-19(28)29-4-2/h3,5-8H,1,4,9-10,13H2,2H3,(H2,25,26)
InChIKeySPLKJNABPCPROT-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.25
Rot. Bonds10

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

ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate (PubChem CID 58740033) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
PubChem CID58740033
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Nameethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESC=CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)CC(=O)OCC)c2C#N)cc1
InChIInChI=1S/C22H20N4O4S/c1-3-9-30-16-7-5-14(6-8-16)20-17(11-23)21(25)26-22(18(20)12-24)31-13-15(27)10-19(28)29-4-2/h3,5-8H,1,4,9-10,13H2,2H3,(H2,25,26)
InChIKeySPLKJNABPCPROT-UHFFFAOYSA-N
XLogP3.25
TPSA139.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate (CID 58740033) is ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate is C=CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)CC(=O)OCC)c2C#N)cc1.
What is the InChIKey of ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The InChIKey is SPLKJNABPCPROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-3-9-30-16-7-5-14(6-8-16)20-17(11-23)21(25)26-22(18(20)12-24)31-13-15(27)10-19(28)29-4-2/h3,5-8H,1,4,9-10,13H2,2H3,(H2,25,26).
What are the key properties of ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate has a molecular weight of 436.49 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 58740033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).