1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone

C10H12N2O4S — CID 2820095

IUPAC1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)s1
InChIInChI=1S/C10H12N2O4S/c1-7(13)9-6-8(12(14)15)10(17-9)11-2-4-16-5-3-11/h6H,2-5H2,1H3
InChIKeyONTYHYAVSBKNQT-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.70
Rot. Bonds3

About 1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone

1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone (PubChem CID 2820095) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone
PubChem CID2820095
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)s1
InChIInChI=1S/C10H12N2O4S/c1-7(13)9-6-8(12(14)15)10(17-9)11-2-4-16-5-3-11/h6H,2-5H2,1H3
InChIKeyONTYHYAVSBKNQT-UHFFFAOYSA-N
XLogP1.70
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-acetylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964021
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
1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone
CID 115964112
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
2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 115964200
1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 112623051
1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964111
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964160
4-(3-methyl-5-nitrothiophen-2-yl)morpholine
CID 11075160
1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 104690165

Frequently Asked Questions

What is the IUPAC name of 1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone?
The IUPAC name of 1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone (CID 2820095) is 1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)s1.
What is the InChIKey of 1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone?
The InChIKey is ONTYHYAVSBKNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-7(13)9-6-8(12(14)15)10(17-9)11-2-4-16-5-3-11/h6H,2-5H2,1H3.
What are the key properties of 1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone?
1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone has a molecular weight of 256.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone is sourced from PubChem (CID 2820095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).