1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone

C12H16N2O3S — CID 112622972

IUPAC1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)C(C)C2CC2)s1
InChIInChI=1S/C12H16N2O3S/c1-7(9-4-5-9)13(3)12-10(14(16)17)6-11(18-12)8(2)15/h6-7,9H,4-5H2,1-3H3
InChIKeyDAYCEZURMNJYKM-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.09
Rot. Bonds5

About 1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone

1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone (PubChem CID 112622972) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
PubChem CID112622972
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)C(C)C2CC2)s1
InChIInChI=1S/C12H16N2O3S/c1-7(9-4-5-9)13(3)12-10(14(16)17)6-11(18-12)8(2)15/h6-7,9H,4-5H2,1-3H3
InChIKeyDAYCEZURMNJYKM-UHFFFAOYSA-N
XLogP3.09
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.09
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-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950
3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile
CID 112623009
1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964157
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
CID 115964078
1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622993
1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964042
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868
1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
CID 115964141

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone (CID 112622972) is 1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N(C)C(C)C2CC2)s1.
What is the InChIKey of 1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is DAYCEZURMNJYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(9-4-5-9)13(3)12-10(14(16)17)6-11(18-12)8(2)15/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 268.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 112622972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).