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

C13H18N2O3S — CID 112623051

IUPAC1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCCCCC2C)s1
InChIInChI=1S/C13H18N2O3S/c1-9-6-4-3-5-7-14(9)13-11(15(17)18)8-12(19-13)10(2)16/h8-9H,3-7H2,1-2H3
InChIKeyRQFHUODPXDRPNH-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.63
Rot. Bonds3

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

1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone (PubChem CID 112623051) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
PubChem CID112623051
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCCCCC2C)s1
InChIInChI=1S/C13H18N2O3S/c1-9-6-4-3-5-7-14(9)13-11(15(17)18)8-12(19-13)10(2)16/h8-9H,3-7H2,1-2H3
InChIKeyRQFHUODPXDRPNH-UHFFFAOYSA-N
XLogP3.63
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.63
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-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 104690165
1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964111
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258
tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate
CID 91650471
1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964101
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
1-[4-nitro-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
CID 112622991
1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
CID 115964130
2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 115964200

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone (CID 112623051) is 1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N2CCCCCC2C)s1.
What is the InChIKey of 1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone?
The InChIKey is RQFHUODPXDRPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-6-4-3-5-7-14(9)13-11(15(17)18)8-12(19-13)10(2)16/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone?
1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone has a molecular weight of 282.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 112623051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).