ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C23H26FN3O4S — CID 2941239

IUPACethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C23H26FN3O4S/c1-2-31-23(30)20-19(15-10-6-7-11-17(15)24)16(12-25)22(27-21(20)29)32-13-18(28)26-14-8-4-3-5-9-14/h6-7,10-11,14,19-20H,2-5,8-9,13H2,1H3,(H,26,28)(H,27,29)
InChIKeyHIMQGPLTRPCTDE-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.14
Rot. Bonds7

About ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 2941239) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID2941239
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Nameethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C23H26FN3O4S/c1-2-31-23(30)20-19(15-10-6-7-11-17(15)24)16(12-25)22(27-21(20)29)32-13-18(28)26-14-8-4-3-5-9-14/h6-7,10-11,14,19-20H,2-5,8-9,13H2,1H3,(H,26,28)(H,27,29)
InChIKeyHIMQGPLTRPCTDE-UHFFFAOYSA-N
XLogP3.14
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4S)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1050742
ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2941032
ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2909382
ethyl (3S,4R)-5-cyano-4-(2-iodophenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 41033867
ethyl (3R,4R)-5-cyano-4-(2-iodophenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 40937620
ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2841396
methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3239236
2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide
CID 1311015
ethyl (3S,4S)-4-(2-chlorophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 51471451
ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 51399389
ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3242086
methyl (3S,4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1037738

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 2941239) is ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)C1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccccc1F.
What is the InChIKey of ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is HIMQGPLTRPCTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-2-31-23(30)20-19(15-10-6-7-11-17(15)24)16(12-25)22(27-21(20)29)32-13-18(28)26-14-8-4-3-5-9-14/h6-7,10-11,14,19-20H,2-5,8-9,13H2,1H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2941239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).