(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one

C13H12N2O3S — CID 132851496

IUPAC(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one
SMILESO=C(C[C@@H](C[N+](=O)[O-])c1cccs1)c1ccccn1
InChIInChI=1S/C13H12N2O3S/c16-12(11-4-1-2-6-14-11)8-10(9-15(17)18)13-5-3-7-19-13/h1-7,10H,8-9H2/t10-/m0/s1
InChIKeyKXGKNGNDELYEHK-JTQLQIEISA-N
MW276.32 g/mol
LogP2.78
Rot. Bonds6

About (3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one

(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one (PubChem CID 132851496) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is (3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one
PubChem CID132851496
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one
SMILESO=C(C[C@@H](C[N+](=O)[O-])c1cccs1)c1ccccn1
InChIInChI=1S/C13H12N2O3S/c16-12(11-4-1-2-6-14-11)8-10(9-15(17)18)13-5-3-7-19-13/h1-7,10H,8-9H2/t10-/m0/s1
InChIKeyKXGKNGNDELYEHK-JTQLQIEISA-N
XLogP2.78
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one
CID 71614375
3-nitro-2-thiophen-2-ylpropan-1-amine
CID 10726209
(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one
CID 102582286
(1R)-2-nitro-1-thiophen-2-ylethanol
CID 687342
2-(nitromethyl)-4-phenyl-1-pyridin-2-ylbutan-1-one
CID 166437613
2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
CID 154708487
(3S)-3-amino-4-methyl-1-pyridin-2-ylpentan-1-one
CID 89242036
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]pyridine-2-carboxamide
CID 25435351
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyridine-2-carboxamide
CID 43006358
10-[(1R)-2-nitro-1-thiophen-2-ylethyl]-10H-anthracen-9-one
CID 56650717
N-[2-(thiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
CID 108542652
1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole
CID 102178700

Frequently Asked Questions

What is the IUPAC name of (3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one?
The IUPAC name of (3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one (CID 132851496) is (3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one.
What is the SMILES notation for (3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one?
The canonical SMILES for (3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one is O=C(C[C@@H](C[N+](=O)[O-])c1cccs1)c1ccccn1.
What is the InChIKey of (3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one?
The InChIKey is KXGKNGNDELYEHK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-12(11-4-1-2-6-14-11)8-10(9-15(17)18)13-5-3-7-19-13/h1-7,10H,8-9H2/t10-/m0/s1.
What are the key properties of (3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one?
(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one has a molecular weight of 276.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 132851496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).