(2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene

C16H15NO3S — CID 101428482

IUPAC(2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene
SMILESCOc1ccc([C@H]2SC3=CC=CC=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO3S/c1-20-12-9-7-11(8-10-12)16-15(17(18)19)13-5-3-2-4-6-14(13)21-16/h2-10,13,15-16H,1H3/t13-,15-,16+/m0/s1
InChIKeyOIMJXLHYPPHZMI-CWRNSKLLSA-N
MW301.37 g/mol
LogP3.75
Rot. Bonds3

About (2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene

(2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene (PubChem CID 101428482) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name(2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene
PubChem CID101428482
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene
SMILESCOc1ccc([C@H]2SC3=CC=CC=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO3S/c1-20-12-9-7-11(8-10-12)16-15(17(18)19)13-5-3-2-4-6-14(13)21-16/h2-10,13,15-16H,1H3/t13-,15-,16+/m0/s1
InChIKeyOIMJXLHYPPHZMI-CWRNSKLLSA-N
XLogP3.75
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.75
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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Related Compounds

(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol
CID 71712627
(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine
CID 14666823
(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 14666811
3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 86240008
1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
CID 177399806
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 101456272
(1R,2S,3R,4R,5S)-3-(4-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
CID 101456273
sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
CID 132533004
5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde
CID 173297310

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene?
The IUPAC name of (2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene (CID 101428482) is (2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene.
What is the SMILES notation for (2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene?
The canonical SMILES for (2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene is COc1ccc([C@H]2SC3=CC=CC=C[C@@H]3[C@@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene?
The InChIKey is OIMJXLHYPPHZMI-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-20-12-9-7-11(8-10-12)16-15(17(18)19)13-5-3-2-4-6-14(13)21-16/h2-10,13,15-16H,1H3/t13-,15-,16+/m0/s1.
What are the key properties of (2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene?
(2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene has a molecular weight of 301.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene is sourced from PubChem (CID 101428482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).