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

C20H22N2O2S — CID 14666809

IUPAC(2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCc1ccc(C2=C[C@@H](N(C)C)[C@H]([N+](=O)[O-])[C@@H](c3ccccc3)S2)cc1
InChIInChI=1S/C20H22N2O2S/c1-14-9-11-15(12-10-14)18-13-17(21(2)3)19(22(23)24)20(25-18)16-7-5-4-6-8-16/h4-13,17,19-20H,1-3H3/t17-,19+,20-/m1/s1
InChIKeySFBIMHBIUNUBOU-YZGWKJHDSA-N
MW354.48 g/mol
LogP4.40
Rot. Bonds4

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

(2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine (PubChem CID 14666809) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine.

Molecular Properties

Compound Name(2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine
PubChem CID14666809
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCc1ccc(C2=C[C@@H](N(C)C)[C@H]([N+](=O)[O-])[C@@H](c3ccccc3)S2)cc1
InChIInChI=1S/C20H22N2O2S/c1-14-9-11-15(12-10-14)18-13-17(21(2)3)19(22(23)24)20(25-18)16-7-5-4-6-8-16/h4-13,17,19-20H,1-3H3/t17-,19+,20-/m1/s1
InChIKeySFBIMHBIUNUBOU-YZGWKJHDSA-N
XLogP4.40
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine?
The IUPAC name of (2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine (CID 14666809) is (2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine.
What is the SMILES notation for (2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine?
The canonical SMILES for (2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine is Cc1ccc(C2=C[C@@H](N(C)C)[C@H]([N+](=O)[O-])[C@@H](c3ccccc3)S2)cc1.
What is the InChIKey of (2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine?
The InChIKey is SFBIMHBIUNUBOU-YZGWKJHDSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14-9-11-15(12-10-14)18-13-17(21(2)3)19(22(23)24)20(25-18)16-7-5-4-6-8-16/h4-13,17,19-20H,1-3H3/t17-,19+,20-/m1/s1.
What are the key properties of (2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine?
(2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine has a molecular weight of 354.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine is sourced from PubChem (CID 14666809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).