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

C20H22N2O3S — CID 14666823

IUPAC(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCOc1ccc([C@H]2SC(c3ccccc3)=C[C@@H](N(C)C)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O3S/c1-21(2)17-13-18(14-7-5-4-6-8-14)26-20(19(17)22(23)24)15-9-11-16(25-3)12-10-15/h4-13,17,19-20H,1-3H3/t17-,19+,20-/m1/s1
InChIKeyQFLXXCYQOYERFS-YZGWKJHDSA-N
MW370.47 g/mol
LogP4.10
Rot. Bonds5

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

(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine (PubChem CID 14666823) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine.

Molecular Properties

Compound Name(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine
PubChem CID14666823
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCOc1ccc([C@H]2SC(c3ccccc3)=C[C@@H](N(C)C)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O3S/c1-21(2)17-13-18(14-7-5-4-6-8-14)26-20(19(17)22(23)24)15-9-11-16(25-3)12-10-15/h4-13,17,19-20H,1-3H3/t17-,19+,20-/m1/s1
InChIKeyQFLXXCYQOYERFS-YZGWKJHDSA-N
XLogP4.10
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.10
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-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine?
The IUPAC name of (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine (CID 14666823) is (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine.
What is the SMILES notation for (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine?
The canonical SMILES for (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine is COc1ccc([C@H]2SC(c3ccccc3)=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-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine?
The InChIKey is QFLXXCYQOYERFS-YZGWKJHDSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-21(2)17-13-18(14-7-5-4-6-8-14)26-20(19(17)22(23)24)15-9-11-16(25-3)12-10-15/h4-13,17,19-20H,1-3H3/t17-,19+,20-/m1/s1.
What are the key properties of (2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine?
(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine has a molecular weight of 370.47 g/mol, XLogP of 4.10, 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-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine is sourced from PubChem (CID 14666823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).