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

C15H16N2O2S3 — CID 15518932

IUPAC(2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCN(C)[C@H]1C=C(c2cccs2)S[C@@H](c2cccs2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O2S3/c1-16(2)10-9-13(11-5-3-7-20-11)22-15(14(10)17(18)19)12-6-4-8-21-12/h3-10,14-15H,1-2H3/t10-,14+,15-/m0/s1
InChIKeyXEWPQFPCBRNGGH-VQISRLSMSA-N
MW352.51 g/mol
LogP4.21
Rot. Bonds4

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

(2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine (PubChem CID 15518932) has the molecular formula C15H16N2O2S3 and a molecular weight of 352.51 g/mol. Its IUPAC name is (2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine.

Molecular Properties

Compound Name(2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
PubChem CID15518932
Molecular FormulaC15H16N2O2S3
Molecular Weight352.51 g/mol
Exact Mass352.04
IUPAC Name(2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
SMILESCN(C)[C@H]1C=C(c2cccs2)S[C@@H](c2cccs2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O2S3/c1-16(2)10-9-13(11-5-3-7-20-11)22-15(14(10)17(18)19)12-6-4-8-21-12/h3-10,14-15H,1-2H3/t10-,14+,15-/m0/s1
InChIKeyXEWPQFPCBRNGGH-VQISRLSMSA-N
XLogP4.21
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N,N',N'-Tetraethyl-1,2-di-(thiophen-2-yl)ethane-1,2-diamine
CID 597835
(2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
CID 15518926
2-Methyl-5-[2-(5-methylthiophen-2-yl)-1,2-dinitrosoethyl]thiophene
CID 53952446
(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10541695
(2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10544727
(2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10663707
(2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10716368
2-(3-Nitro-4-thiophen-2-ylbutyl)thiophene
CID 10880067
(1S,2R)-N,N,N',N'-tetraethyl-1,2-dithiophen-2-ylethane-1,2-diamine
CID 11371118
(2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
CID 15518927
(3R,4R)-N,N-dimethyl-4-nitro-3-thiophen-2-yloct-7-enethioamide
CID 101541423
N,N,N',N'-tetramethyl-1,2-dithiophen-2-ylethane-1,2-diamine
CID 122222627

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
The IUPAC name of (2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine (CID 15518932) is (2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine.
What is the SMILES notation for (2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
The canonical SMILES for (2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine is CN(C)[C@H]1C=C(c2cccs2)S[C@@H](c2cccs2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
The InChIKey is XEWPQFPCBRNGGH-VQISRLSMSA-N. The full InChI is InChI=1S/C15H16N2O2S3/c1-16(2)10-9-13(11-5-3-7-20-11)22-15(14(10)17(18)19)12-6-4-8-21-12/h3-10,14-15H,1-2H3/t10-,14+,15-/m0/s1.
What are the key properties of (2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine?
(2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine has a molecular weight of 352.51 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-N,N-dimethyl-3-nitro-2,6-dithiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine is sourced from PubChem (CID 15518932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).