1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone

C14H20N2O3S — CID 104690165

IUPAC1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCCC1CCCCCN1c1sc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-3-11-7-5-4-6-8-15(11)14-12(16(18)19)9-13(20-14)10(2)17/h9,11H,3-8H2,1-2H3
InChIKeyCIZTWUKTEWVDRJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.02
Rot. Bonds4

About 1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone

1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone (PubChem CID 104690165) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
PubChem CID104690165
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCCC1CCCCCN1c1sc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-3-11-7-5-4-6-8-15(11)14-12(16(18)19)9-13(20-14)10(2)17/h9,11H,3-8H2,1-2H3
InChIKeyCIZTWUKTEWVDRJ-UHFFFAOYSA-N
XLogP4.02
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.02
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

1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 112623051
(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 104690595
(1R)-1-[5-(2-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941489
1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964111
tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate
CID 91650471
(1S)-1-[5-[2-(hydroxymethyl)piperidin-1-yl]-4-nitrothiophen-2-yl]ethanol
CID 103941578
1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
CID 115964130
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
1-[5-(4-acetylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964021
1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964142
1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone
CID 2820095
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964160

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone (CID 104690165) is 1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone is CCC1CCCCCN1c1sc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone?
The InChIKey is CIZTWUKTEWVDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-11-7-5-4-6-8-15(11)14-12(16(18)19)9-13(20-14)10(2)17/h9,11H,3-8H2,1-2H3.
What are the key properties of 1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone?
1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone has a molecular weight of 296.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 104690165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).