5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate

C21H20N4O3S — CID 3366540

IUPAC5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate
SMILESCc1ccc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C([S-])NC2(O)C2CC2)c1
InChIInChI=1S/C21H20N4O3S/c1-13-3-2-10-24(12-13)19-18(14-4-8-16(9-5-14)25(27)28)17(11-22)20(29)23-21(19,26)15-6-7-15/h2-5,8-10,12,15,18-19,23,26H,6-7H2,1H3
InChIKeyNTWXZQUNPKISHY-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.50
Rot. Bonds4

About 5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate

5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate (PubChem CID 3366540) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate.

Molecular Properties

Compound Name5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate
PubChem CID3366540
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate
SMILESCc1ccc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C([S-])NC2(O)C2CC2)c1
InChIInChI=1S/C21H20N4O3S/c1-13-3-2-10-24(12-13)19-18(14-4-8-16(9-5-14)25(27)28)17(11-22)20(29)23-21(19,26)15-6-7-15/h2-5,8-10,12,15,18-19,23,26H,6-7H2,1H3
InChIKeyNTWXZQUNPKISHY-UHFFFAOYSA-N
XLogP2.50
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate?
The IUPAC name of 5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate (CID 3366540) is 5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate.
What is the SMILES notation for 5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate?
The canonical SMILES for 5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate is Cc1ccc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C([S-])NC2(O)C2CC2)c1.
What is the InChIKey of 5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate?
The InChIKey is NTWXZQUNPKISHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-3-2-10-24(12-13)19-18(14-4-8-16(9-5-14)25(27)28)17(11-22)20(29)23-21(19,26)15-6-7-15/h2-5,8-10,12,15,18-19,23,26H,6-7H2,1H3.
What are the key properties of 5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate?
5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate has a molecular weight of 408.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate is sourced from PubChem (CID 3366540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).