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

C17H18N2O2S2 — CID 15518926

IUPAC(2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCN(C)[C@H]1C=C(c2cccs2)S[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O2S2/c1-18(2)13-11-15(14-9-6-10-22-14)23-17(16(13)19(20)21)12-7-4-3-5-8-12/h3-11,13,16-17H,1-2H3/t13-,16+,17-/m0/s1
InChIKeySDLJCWMZFOAZJL-XKQJLSEDSA-N
MW346.48 g/mol
LogP4.15
Rot. Bonds4

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

(2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine (PubChem CID 15518926) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine.

Molecular Properties

Compound Name(2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
PubChem CID15518926
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name(2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCN(C)[C@H]1C=C(c2cccs2)S[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O2S2/c1-18(2)13-11-15(14-9-6-10-22-14)23-17(16(13)19(20)21)12-7-4-3-5-8-12/h3-11,13,16-17H,1-2H3/t13-,16+,17-/m0/s1
InChIKeySDLJCWMZFOAZJL-XKQJLSEDSA-N
XLogP4.15
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.15
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

5-[2-(dimethylamino)-1-nitrosoethyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide
CID 91215086
(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
CID 164681374
N-methyl-N-(2-phenylethyl)-1-(2-thienylmethyl)-3-piperidinamine
CID 45189224
N-methyl-N-(2-phenylethyl)-1-(3-thienylmethyl)-3-piperidinamine
CID 45251301
6-(2-nitro-2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 87845534
1-[2-(nitrosomethyl)pyrrolidin-1-yl]-N-[(E)-3-phenylprop-2-enyl]-3-thiophen-2-ylpropan-2-amine
CID 89111316
2-[Nitro(phenyl)methyl]thiophene
CID 89648122
N-benzyl-2-nitroso-N-(thiophen-2-ylmethyl)propan-1-amine
CID 91286285
(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,3S,4R)-N,N-dimethyl-3-nitro-2,6-diphenyl-3,4-dihydro-2H-thiopyran-4-amine
CID 14666821

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
The IUPAC name of (2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine (CID 15518926) is (2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine.
What is the SMILES notation for (2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
The canonical SMILES for (2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine is CN(C)[C@H]1C=C(c2cccs2)S[C@@H](c2ccccc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
The InChIKey is SDLJCWMZFOAZJL-XKQJLSEDSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-18(2)13-11-15(14-9-6-10-22-14)23-17(16(13)19(20)21)12-7-4-3-5-8-12/h3-11,13,16-17H,1-2H3/t13-,16+,17-/m0/s1.
What are the key properties of (2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
(2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine has a molecular weight of 346.48 g/mol, XLogP of 4.15, 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-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine is sourced from PubChem (CID 15518926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).