(4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

C17H13N3O3S2 — CID 126132241

IUPAC(4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2cccc([N+](=O)[O-])c2)NC(=O)C[C@@H]1c1cccs1
InChIInChI=1S/C17H13N3O3S2/c18-9-14-13(15-5-2-6-24-15)8-16(21)19-17(14)25-10-11-3-1-4-12(7-11)20(22)23/h1-7,13H,8,10H2,(H,19,21)/t13-/m0/s1
InChIKeyNHLHZQOHAFBIKA-ZDUSSCGKSA-N
MW371.44 g/mol
LogP3.93
Rot. Bonds5

About (4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

(4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126132241) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID126132241
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC Name(4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2cccc([N+](=O)[O-])c2)NC(=O)C[C@@H]1c1cccs1
InChIInChI=1S/C17H13N3O3S2/c18-9-14-13(15-5-2-6-24-15)8-16(21)19-17(14)25-10-11-3-1-4-12(7-11)20(22)23/h1-7,13H,8,10H2,(H,19,21)/t13-/m0/s1
InChIKeyNHLHZQOHAFBIKA-ZDUSSCGKSA-N
XLogP3.93
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-benzylsulfanyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126137791
(4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126139061
6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2909923
N-benzyl-2-[[(4R)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126132375
(4R)-6-benzylsulfanyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 783347
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221
methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126316295
2-[[(4S)-5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 42498066
(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 743878
2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 126138881
(4R)-6-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126150252
2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4307749

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 126132241) is (4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCc2cccc([N+](=O)[O-])c2)NC(=O)C[C@@H]1c1cccs1.
What is the InChIKey of (4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is NHLHZQOHAFBIKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c18-9-14-13(15-5-2-6-24-15)8-16(21)19-17(14)25-10-11-3-1-4-12(7-11)20(22)23/h1-7,13H,8,10H2,(H,19,21)/t13-/m0/s1.
What are the key properties of (4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(3-nitrophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126132241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).