(3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one

C20H17NO3S — CID 11163959

IUPAC(3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one
SMILESO=C1C[C@H](c2cccc3ccccc23)[C@@H]([N+](=O)[O-])[C@H](c2cccs2)C1
InChIInChI=1S/C20H17NO3S/c22-14-11-17(16-8-3-6-13-5-1-2-7-15(13)16)20(21(23)24)18(12-14)19-9-4-10-25-19/h1-10,17-18,20H,11-12H2/t17-,18+,20-/m1/s1
InChIKeyZWHNKVUTBCXUAJ-WSTZPKSXSA-N
MW351.43 g/mol
LogP4.78
Rot. Bonds3

About (3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one

(3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one (PubChem CID 11163959) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one
PubChem CID11163959
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one
SMILESO=C1C[C@H](c2cccc3ccccc23)[C@@H]([N+](=O)[O-])[C@H](c2cccs2)C1
InChIInChI=1S/C20H17NO3S/c22-14-11-17(16-8-3-6-13-5-1-2-7-15(13)16)20(21(23)24)18(12-14)19-9-4-10-25-19/h1-10,17-18,20H,11-12H2/t17-,18+,20-/m1/s1
InChIKeyZWHNKVUTBCXUAJ-WSTZPKSXSA-N
XLogP4.78
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one?
The IUPAC name of (3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one (CID 11163959) is (3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one.
What is the SMILES notation for (3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one?
The canonical SMILES for (3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one is O=C1C[C@H](c2cccc3ccccc23)[C@@H]([N+](=O)[O-])[C@H](c2cccs2)C1.
What is the InChIKey of (3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one?
The InChIKey is ZWHNKVUTBCXUAJ-WSTZPKSXSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-14-11-17(16-8-3-6-13-5-1-2-7-15(13)16)20(21(23)24)18(12-14)19-9-4-10-25-19/h1-10,17-18,20H,11-12H2/t17-,18+,20-/m1/s1.
What are the key properties of (3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one?
(3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one has a molecular weight of 351.43 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-naphthalen-1-yl-4-nitro-5-thiophen-2-ylcyclohexan-1-one is sourced from PubChem (CID 11163959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).