10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one

C20H15NO3S — CID 56650717

IUPAC10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one
SMILESO=C1c2ccccc2C([C@H](C[N+](=O)[O-])c2cccs2)c2ccccc21
InChIInChI=1S/C20H15NO3S/c22-20-15-8-3-1-6-13(15)19(14-7-2-4-9-16(14)20)17(12-21(23)24)18-10-5-11-25-18/h1-11,17,19H,12H2/t17-/m1/s1
InChIKeyVHUIXXYNPJRBDQ-QGZVFWFLSA-N
MW349.41 g/mol
LogP4.48
Rot. Bonds4

About 10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one

10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one (PubChem CID 56650717) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is 10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one.

Molecular Properties

Compound Name10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one
PubChem CID56650717
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one
SMILESO=C1c2ccccc2C([C@H](C[N+](=O)[O-])c2cccs2)c2ccccc21
InChIInChI=1S/C20H15NO3S/c22-20-15-8-3-1-6-13(15)19(14-7-2-4-9-16(14)20)17(12-21(23)24)18-10-5-11-25-18/h1-11,17,19H,12H2/t17-/m1/s1
InChIKeyVHUIXXYNPJRBDQ-QGZVFWFLSA-N
XLogP4.48
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.48
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

(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
CID 100981524
(1R)-2-nitro-1-thiophen-2-ylethanol
CID 687342
3-nitro-2-thiophen-2-ylpropan-1-amine
CID 10726209
(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one
CID 132851496
1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole
CID 102178700
2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
CID 154708487
lithium;anthracene-9,10-dione;hydride
CID 174683199
5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 102192761
10-[(1S)-3-oxo-1-phenylpentyl]-10H-anthracen-9-one
CID 46862210
2-methyl-N-[(1R)-2-nitro-1-thiophen-2-ylethyl]propane-2-sulfinamide
CID 169115165
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
O-(2-nitro-1-thiophen-2-ylethyl) N,N-dimethylcarbamothioate
CID 88792668

Frequently Asked Questions

What is the IUPAC name of 10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one?
The IUPAC name of 10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one (CID 56650717) is 10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one.
What is the SMILES notation for 10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one?
The canonical SMILES for 10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one is O=C1c2ccccc2C([C@H](C[N+](=O)[O-])c2cccs2)c2ccccc21.
What is the InChIKey of 10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one?
The InChIKey is VHUIXXYNPJRBDQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H15NO3S/c22-20-15-8-3-1-6-13(15)19(14-7-2-4-9-16(14)20)17(12-21(23)24)18-10-5-11-25-18/h1-11,17,19H,12H2/t17-/m1/s1.
What are the key properties of 10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one?
10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one has a molecular weight of 349.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one is sourced from PubChem (CID 56650717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).