methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

C14H11ClN2O3S — CID 3120787

IUPACmethyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(S)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C14H11ClN2O3S/c1-20-14(19)11-10(7-4-2-3-5-9(7)15)8(6-16)13(21)17-12(11)18/h2-5,10-11,21H,1H3,(H,17,18)
InChIKeyNHZCPNMTDJFYKY-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.01
Rot. Bonds2

About methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3120787) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID3120787
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Namemethyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(S)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C14H11ClN2O3S/c1-20-14(19)11-10(7-4-2-3-5-9(7)15)8(6-16)13(21)17-12(11)18/h2-5,10-11,21H,1H3,(H,17,18)
InChIKeyNHZCPNMTDJFYKY-UHFFFAOYSA-N
XLogP2.01
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3120787) is methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(=O)NC(S)=C(C#N)C1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is NHZCPNMTDJFYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-20-14(19)11-10(7-4-2-3-5-9(7)15)8(6-16)13(21)17-12(11)18/h2-5,10-11,21H,1H3,(H,17,18).
What are the key properties of methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 322.77 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3120787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).