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

C21H21BrN3OS+ — CID 1043525

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

(2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 1043525) has the molecular formula C21H21BrN3OS+ and a molecular weight of 443.39 g/mol. Its IUPAC name is (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
• PubChem CID: 1043525
• Molecular Formula: C21H21BrN3OS+
• Molecular Weight: 443.39 g/mol
• Exact Mass: 442.06
• IUPAC Name: (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
• SMILES: Cc1cc[n+]([C@H]2[C@H](c3ccc(Br)cc3)C(C#N)=C(S)N[C@]2(O)C2CC2)cc1
• InChI: InChI=1S/C21H20BrN3OS/c1-13-8-10-25(11-9-13)19-18(14-2-6-16(22)7-3-14)17(12-23)20(27)24-21(19,26)15-4-5-15/h2-3,6-11,15,18-19,24,26H,4-5H2,1H3/p+1/t18-,19+,21+/m1/s1
• InChIKey: ZDYZSORIDLCNKZ-DYXWJJEUSA-O
• XLogP: 3.74
• TPSA: 59.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.39
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?

The IUPAC name of (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 1043525) is (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

What is the SMILES notation for (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?

The canonical SMILES for (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is Cc1cc[n+]([C@H]2[C@H](c3ccc(Br)cc3)C(C#N)=C(S)N[C@]2(O)C2CC2)cc1.

What is the InChIKey of (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?

The InChIKey is ZDYZSORIDLCNKZ-DYXWJJEUSA-O. The full InChI is InChI=1S/C21H20BrN3OS/c1-13-8-10-25(11-9-13)19-18(14-2-6-16(22)7-3-14)17(12-23)20(27)24-21(19,26)15-4-5-15/h2-3,6-11,15,18-19,24,26H,4-5H2,1H3/p+1/t18-,19+,21+/m1/s1.

What are the key properties of (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?

(2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 443.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 1043525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).