methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate

C21H17N3O5S — CID 126316295

IUPACmethyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)NC(SCc3ccc([N+](=O)[O-])cc3)=C2C#N)cc1
InChIInChI=1S/C21H17N3O5S/c1-29-21(26)15-6-4-14(5-7-15)17-10-19(25)23-20(18(17)11-22)30-12-13-2-8-16(9-3-13)24(27)28/h2-9,17H,10,12H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyQXXWXKYUSQKQRN-KRWDZBQOSA-N
MW423.45 g/mol
LogP3.65
Rot. Bonds6

About methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate

methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate (PubChem CID 126316295) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
PubChem CID126316295
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Namemethyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)NC(SCc3ccc([N+](=O)[O-])cc3)=C2C#N)cc1
InChIInChI=1S/C21H17N3O5S/c1-29-21(26)15-6-4-14(5-7-15)17-10-19(25)23-20(18(17)11-22)30-12-13-2-8-16(9-3-13)24(27)28/h2-9,17H,10,12H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyQXXWXKYUSQKQRN-KRWDZBQOSA-N
XLogP3.65
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221
(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 697822
methyl 4-[(4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126317982
methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126334324
methyl 2-[[(4S)-5-cyano-4-(4-hydroxy-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 7046593
6-methoxy-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11437239
(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126317744
(4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 51426196
methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126324128
methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120825
methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 740656
2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126342314

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate (CID 126316295) is methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2CC(=O)NC(SCc3ccc([N+](=O)[O-])cc3)=C2C#N)cc1.
What is the InChIKey of methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate?
The InChIKey is QXXWXKYUSQKQRN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-29-21(26)15-6-4-14(5-7-15)17-10-19(25)23-20(18(17)11-22)30-12-13-2-8-16(9-3-13)24(27)28/h2-9,17H,10,12H2,1H3,(H,23,25)/t17-/m0/s1.
What are the key properties of methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate?
methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate has a molecular weight of 423.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate is sourced from PubChem (CID 126316295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).