(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine

C21H24N2O3S — CID 14666811

IUPAC(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
SMILESCOc1ccc([C@H]2SC(c3ccc(C)cc3)=C[C@@H](N(C)C)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O3S/c1-14-5-7-15(8-6-14)19-13-18(22(2)3)20(23(24)25)21(27-19)16-9-11-17(26-4)12-10-16/h5-13,18,20-21H,1-4H3/t18-,20+,21-/m1/s1
InChIKeyUKONXQXVSHTAJM-HLAWJBBLSA-N
MW384.50 g/mol
LogP4.41
Rot. Bonds5

About (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine

(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine (PubChem CID 14666811) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine.

Molecular Properties

Compound Name(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
PubChem CID14666811
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
SMILESCOc1ccc([C@H]2SC(c3ccc(C)cc3)=C[C@@H](N(C)C)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O3S/c1-14-5-7-15(8-6-14)19-13-18(22(2)3)20(23(24)25)21(27-19)16-9-11-17(26-4)12-10-16/h5-13,18,20-21H,1-4H3/t18-,20+,21-/m1/s1
InChIKeyUKONXQXVSHTAJM-HLAWJBBLSA-N
XLogP4.41
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine?
The IUPAC name of (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine (CID 14666811) is (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine.
What is the SMILES notation for (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine?
The canonical SMILES for (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine is COc1ccc([C@H]2SC(c3ccc(C)cc3)=C[C@@H](N(C)C)[C@@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine?
The InChIKey is UKONXQXVSHTAJM-HLAWJBBLSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-5-7-15(8-6-14)19-13-18(22(2)3)20(23(24)25)21(27-19)16-9-11-17(26-4)12-10-16/h5-13,18,20-21H,1-4H3/t18-,20+,21-/m1/s1.
What are the key properties of (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine?
(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine has a molecular weight of 384.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine is sourced from PubChem (CID 14666811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).