(2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine

C23H21FN2O2S — CID 11890939

About (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine

(2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine (PubChem CID 11890939) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine.

Molecular Properties

• Compound Name: (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
• PubChem CID: 11890939
• Molecular Formula: C23H21FN2O2S
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.13
• IUPAC Name: (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
• SMILES: CN(C)[C@H]1C=C(c2ccc(F)cc2)S[C@H](c2cccc3ccccc23)[C@@H]1[N+](=O)[O-]
• InChI: InChI=1S/C23H21FN2O2S/c1-25(2)20-14-21(16-10-12-17(24)13-11-16)29-23(22(20)26(27)28)19-9-5-7-15-6-3-4-8-18(15)19/h3-14,20,22-23H,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: MNJXGDUELBAQKA-MDNUFGMLSA-N
• XLogP: 5.38
• TPSA: 46.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine?

The IUPAC name of (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine (CID 11890939) is (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine.

What is the SMILES notation for (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine?

The canonical SMILES for (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine is CN(C)[C@H]1C=C(c2ccc(F)cc2)S[C@H](c2cccc3ccccc23)[C@@H]1[N+](=O)[O-].

What is the InChIKey of (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine?

The InChIKey is MNJXGDUELBAQKA-MDNUFGMLSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c1-25(2)20-14-21(16-10-12-17(24)13-11-16)29-23(22(20)26(27)28)19-9-5-7-15-6-3-4-8-18(15)19/h3-14,20,22-23H,1-2H3/t20-,22+,23+/m0/s1.

What are the key properties of (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine?

(2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine has a molecular weight of 408.50 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine is sourced from PubChem (CID 11890939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).