butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate

C21H22N4O3S — CID 659844

IUPACbutyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N
InChIInChI=1S/C21H22N4O3S/c1-3-5-10-28-18(26)13-29-21-17(12-23)19(16(11-22)20(24)25-21)14-6-8-15(9-7-14)27-4-2/h6-9H,3-5,10,13H2,1-2H3,(H2,24,25)
InChIKeyLACSRWAGKGRVDZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.91
Rot. Bonds9

About butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate

butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 659844) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID659844
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namebutyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N
InChIInChI=1S/C21H22N4O3S/c1-3-5-10-28-18(26)13-29-21-17(12-23)19(16(11-22)20(24)25-21)14-6-8-15(9-7-14)27-4-2/h6-9H,3-5,10,13H2,1-2H3,(H2,24,25)
InChIKeyLACSRWAGKGRVDZ-UHFFFAOYSA-N
XLogP3.91
TPSA122.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate (CID 659844) is butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate is CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N.
What is the InChIKey of butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is LACSRWAGKGRVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-5-10-28-18(26)13-29-21-17(12-23)19(16(11-22)20(24)25-21)14-6-8-15(9-7-14)27-4-2/h6-9H,3-5,10,13H2,1-2H3,(H2,24,25).
What are the key properties of butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 410.50 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 659844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).