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

C21H21N4O3S+ — CID 3542836

IUPAC2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1cc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C(S)NC2(O)C2CC2)cc1
InChIInChI=1S/C21H20N4O3S/c1-13-8-10-24(11-9-13)19-18(14-2-6-16(7-3-14)25(27)28)17(12-22)20(29)23-21(19,26)15-4-5-15/h2-3,6-11,15,18-19,23,26H,4-5H2,1H3/p+1
InChIKeyUQFRTWXEZCDXLL-UHFFFAOYSA-O
MW409.49 g/mol
LogP2.88
Rot. Bonds4

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

2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3542836) has the molecular formula C21H21N4O3S+ and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3542836
Molecular FormulaC21H21N4O3S+
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1cc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C(S)NC2(O)C2CC2)cc1
InChIInChI=1S/C21H20N4O3S/c1-13-8-10-24(11-9-13)19-18(14-2-6-16(7-3-14)25(27)28)17(12-22)20(29)23-21(19,26)15-4-5-15/h2-3,6-11,15,18-19,23,26H,4-5H2,1H3/p+1
InChIKeyUQFRTWXEZCDXLL-UHFFFAOYSA-O
XLogP2.88
TPSA103.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.88
H-Bond Donors ≤ 53
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3542836) is 2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is Cc1cc[n+](C2C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C(S)NC2(O)C2CC2)cc1.
What is the InChIKey of 2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is UQFRTWXEZCDXLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O3S/c1-13-8-10-24(11-9-13)19-18(14-2-6-16(7-3-14)25(27)28)17(12-22)20(29)23-21(19,26)15-4-5-15/h2-3,6-11,15,18-19,23,26H,4-5H2,1H3/p+1.
What are the key properties of 2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3542836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).