(2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one

C17H17NO3S — CID 102597370

IUPAC(2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one
SMILESC[C@H]1C(=O)C[C@@H](c2cccs2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-11-14(19)10-13(15-8-5-9-22-15)17(18(20)21)16(11)12-6-3-2-4-7-12/h2-9,11,13,16-17H,10H2,1H3/t11-,13-,16-,17+/m0/s1
InChIKeyWXXMHGPZMJZPFC-WGGXSYPISA-N
MW315.39 g/mol
LogP3.87
Rot. Bonds3

About (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one

(2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one (PubChem CID 102597370) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one
PubChem CID102597370
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one
SMILESC[C@H]1C(=O)C[C@@H](c2cccs2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-11-14(19)10-13(15-8-5-9-22-15)17(18(20)21)16(11)12-6-3-2-4-7-12/h2-9,11,13,16-17H,10H2,1H3/t11-,13-,16-,17+/m0/s1
InChIKeyWXXMHGPZMJZPFC-WGGXSYPISA-N
XLogP3.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.87
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'}

Analyze (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one (CID 102597370) is (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one is C[C@H]1C(=O)C[C@@H](c2cccs2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one?
The InChIKey is WXXMHGPZMJZPFC-WGGXSYPISA-N. The full InChI is InChI=1S/C17H17NO3S/c1-11-14(19)10-13(15-8-5-9-22-15)17(18(20)21)16(11)12-6-3-2-4-7-12/h2-9,11,13,16-17H,10H2,1H3/t11-,13-,16-,17+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one?
(2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one has a molecular weight of 315.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-methyl-4-nitro-3-phenyl-5-thiophen-2-ylcyclohexan-1-one is sourced from PubChem (CID 102597370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).