butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C18H18Cl2N2O3S — CID 4261848

IUPACbutyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSC1=C(C#N)C(c2cccc(Cl)c2Cl)CC(=O)N1
InChIInChI=1S/C18H18Cl2N2O3S/c1-2-3-7-25-16(24)10-26-18-13(9-21)12(8-15(23)22-18)11-5-4-6-14(19)17(11)20/h4-6,12H,2-3,7-8,10H2,1H3,(H,22,23)
InChIKeyZVVKOIXSNIIEKX-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.41
Rot. Bonds7

About butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 4261848) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID4261848
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Namebutyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSC1=C(C#N)C(c2cccc(Cl)c2Cl)CC(=O)N1
InChIInChI=1S/C18H18Cl2N2O3S/c1-2-3-7-25-16(24)10-26-18-13(9-21)12(8-15(23)22-18)11-5-4-6-14(19)17(11)20/h4-6,12H,2-3,7-8,10H2,1H3,(H,22,23)
InChIKeyZVVKOIXSNIIEKX-UHFFFAOYSA-N
XLogP4.41
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-(2-Chlorophenyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 647183
ethyl 2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 2841450
propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 2855568
methyl 4-(4-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2942179
Methyl 4-(2-chlorophenyl)-5-cyano-6-[(2-ethoxy-2-oxoethyl)sulfanyl]-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 2841174
2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2841019
4-(2-chlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2835634
Ethyl 2-((4-(3-chlorophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl)thio)acetate
CID 3142291
Propan-2-yl {[4-(2-chlorophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3120887
Methyl 4-(2-chlorophenyl)-5-cyano-6-[(2-methoxy-2-oxoethyl)sulfanyl]-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 2840995
Methyl {[3-cyano-4-(2,3-dichlorophenyl)-5-hydroxy-4,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
CID 2941623
2-{[3-Cyano-4-(2,3-dichlorophenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide
CID 3317130

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 4261848) is butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCCCOC(=O)CSC1=C(C#N)C(c2cccc(Cl)c2Cl)CC(=O)N1.
What is the InChIKey of butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is ZVVKOIXSNIIEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-2-3-7-25-16(24)10-26-18-13(9-21)12(8-15(23)22-18)11-5-4-6-14(19)17(11)20/h4-6,12H,2-3,7-8,10H2,1H3,(H,22,23).
What are the key properties of butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 413.33 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 4261848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).