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

C20H18N4O4S — CID 58740012

IUPACethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C20H18N4O4S/c1-3-28-17(26)8-13(25)11-29-20-16(10-22)18(15(9-21)19(23)24-20)12-4-6-14(27-2)7-5-12/h4-7H,3,8,11H2,1-2H3,(H2,23,24)
InChIKeyQAAZGLKISJOGBJ-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.70
Rot. Bonds8

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

ethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate (PubChem CID 58740012) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is ethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
PubChem CID58740012
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Nameethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C20H18N4O4S/c1-3-28-17(26)8-13(25)11-29-20-16(10-22)18(15(9-21)19(23)24-20)12-4-6-14(27-2)7-5-12/h4-7H,3,8,11H2,1-2H3,(H2,23,24)
InChIKeyQAAZGLKISJOGBJ-UHFFFAOYSA-N
XLogP2.70
TPSA139.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate (CID 58740012) is ethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N.
What is the InChIKey of ethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The InChIKey is QAAZGLKISJOGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-3-28-17(26)8-13(25)11-29-20-16(10-22)18(15(9-21)19(23)24-20)12-4-6-14(27-2)7-5-12/h4-7H,3,8,11H2,1-2H3,(H2,23,24).
What are the key properties of ethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate has a molecular weight of 410.46 g/mol, XLogP of 2.70, 8 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-methoxyphenyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 58740012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).