Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate

C20H20N4O3S — CID 659299

IUPACbutyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCCCOC(=O)CSC1=C(C(=C(C(=N1)N)C#N)C2=CC=C(C=C2)OC)C#N
InChIInChI=1S/C20H20N4O3S/c1-3-4-9-27-17(25)12-28-20-16(11-22)18(15(10-21)19(23)24-20)13-5-7-14(26-2)8-6-13/h5-8H,3-4,9,12H2,1-2H3,(H2,23,24)
InChIKeyUXRLWSKWEAGBHV-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.10
Rot. Bonds9

About Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate

Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate (PubChem CID 659299) has the molecular formula C20H20N4O3S and a molecular weight of 396.50 g/mol. Its IUPAC name is butyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound NameButyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate
PubChem CID659299
Molecular FormulaC20H20N4O3S
Molecular Weight396.50 g/mol
Exact Mass396.13
IUPAC Namebutyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCCCCOC(=O)CSC1=C(C(=C(C(=N1)N)C#N)C2=CC=C(C=C2)OC)C#N
InChIInChI=1S/C20H20N4O3S/c1-3-4-9-27-17(25)12-28-20-16(11-22)18(15(10-21)19(23)24-20)13-5-7-14(26-2)8-6-13/h5-8H,3-4,9,12H2,1-2H3,(H2,23,24)
InChIKeyUXRLWSKWEAGBHV-UHFFFAOYSA-N
XLogP4.10
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity605

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate with MolForge

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Related Compounds

2-((6-Amino-3,5-dicyano-4-(4-(cyclopropylmethoxy)phenyl)-2-pyridinyl)thio)acetamide
CID 11717831
Luf-5853
CID 9884349
Luf5831
CID 135494270
2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(3-hydroxy-phenyl)-pyridine-3,5-dicarbonitrile
CID 11255409
2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(4-methoxy-phenyl)-pyridine-3,5-dicarbonitrile
CID 11255849
2-[[6-Amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 58739995
2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]sulfanyl]-N-methylacetamide
CID 89534951
2-[[6-Amino-3,5-dicyano-4-[4-(2-methylpropoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 143294251
[6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester
CID 1830648
2-Amino-6-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 2818996
rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide
CID 66631434
2-[6-Amino-4-(4-butoxyphenyl)-3,5-dicyanopyridin-2-yl]sulfanylacetamide
CID 658006

Frequently Asked Questions

What is the IUPAC name of Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate?
The IUPAC name of Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate (CID 659299) is butyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate?
The canonical SMILES for Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate is CCCCOC(=O)CSC1=C(C(=C(C(=N1)N)C#N)C2=CC=C(C=C2)OC)C#N.
What is the InChIKey of Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate?
The InChIKey is UXRLWSKWEAGBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-4-9-27-17(25)12-28-20-16(11-22)18(15(10-21)19(23)24-20)13-5-7-14(26-2)8-6-13/h5-8H,3-4,9,12H2,1-2H3,(H2,23,24).
What are the key properties of Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate?
Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate has a molecular weight of 396.50 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate is sourced from PubChem (CID 659299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).