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

C18H20N2O2S2 — CID 15518927

IUPAC(2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCc1ccc([C@@H]2SC(c3cccs3)=C[C@H](N(C)C)[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O2S2/c1-12-6-8-13(9-7-12)18-17(20(21)22)14(19(2)3)11-16(24-18)15-5-4-10-23-15/h4-11,14,17-18H,1-3H3/t14-,17+,18-/m0/s1
InChIKeyCIWMEAPBINQVQU-QGTPRVQTSA-N
MW360.50 g/mol
LogP4.46
Rot. Bonds4

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

(2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine (PubChem CID 15518927) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine.

Molecular Properties

Compound Name(2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
PubChem CID15518927
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name(2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCc1ccc([C@@H]2SC(c3cccs3)=C[C@H](N(C)C)[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O2S2/c1-12-6-8-13(9-7-12)18-17(20(21)22)14(19(2)3)11-16(24-18)15-5-4-10-23-15/h4-11,14,17-18H,1-3H3/t14-,17+,18-/m0/s1
InChIKeyCIWMEAPBINQVQU-QGTPRVQTSA-N
XLogP4.46
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.46
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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Related Compounds

2-(4-Methylphenyl)-3-nitro-6-(2-thienyl)-2h-thiopyran
CID 15518930
(2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
CID 15518926
2-(4-Methyl-benzyl)-5-(2-nitro-ethyl)-thiophene
CID 59255460
6-(2-nitro-2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 87845534
2-[Nitro(phenyl)methyl]thiophene
CID 89648122
N-benzyl-2-nitroso-N-(thiophen-2-ylmethyl)propan-1-amine
CID 91286285
2-(Cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
CID 144794626
(2S)-2-N,2-N-dimethyl-3-phenylpropane-1,2-diamine;molecular hydrogen;N-[(2S)-1-thiophen-3-ylpropan-2-yl]hydroxylamine
CID 145230176
(2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10547012
(2R,3S,4R)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-2-phenyl-3,4-dihydro-2H-thiopyran-4-amine
CID 14666809
(2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
CID 15518932
N-(2-nitro-1-phenylpropyl)-N-(1-thiophen-2-ylpropan-2-yl)hydroxylamine
CID 24795366

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
The IUPAC name of (2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine (CID 15518927) is (2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine.
What is the SMILES notation for (2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
The canonical SMILES for (2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine is Cc1ccc([C@@H]2SC(c3cccs3)=C[C@H](N(C)C)[C@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
The InChIKey is CIWMEAPBINQVQU-QGTPRVQTSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-12-6-8-13(9-7-12)18-17(20(21)22)14(19(2)3)11-16(24-18)15-5-4-10-23-15/h4-11,14,17-18H,1-3H3/t14-,17+,18-/m0/s1.
What are the key properties of (2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
(2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine has a molecular weight of 360.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine is sourced from PubChem (CID 15518927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).