1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone

C12H11BrN2O3S2 — CID 115964078

IUPAC1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)Cc2csc(Br)c2)s1
InChIInChI=1S/C12H11BrN2O3S2/c1-7(16)10-4-9(15(17)18)12(20-10)14(2)5-8-3-11(13)19-6-8/h3-4,6H,5H2,1-2H3
InChIKeyWKKXAIXKTNPKFX-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.32
Rot. Bonds5

About 1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone

1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964078) has the molecular formula C12H11BrN2O3S2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
PubChem CID115964078
Molecular FormulaC12H11BrN2O3S2
Molecular Weight375.27 g/mol
Exact Mass373.94
IUPAC Name1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)Cc2csc(Br)c2)s1
InChIInChI=1S/C12H11BrN2O3S2/c1-7(16)10-4-9(15(17)18)12(20-10)14(2)5-8-3-11(13)19-6-8/h3-4,6H,5H2,1-2H3
InChIKeyWKKXAIXKTNPKFX-UHFFFAOYSA-N
XLogP4.32
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.32
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-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622993
1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
CID 115964141
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone
CID 62872850
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-1,3-thiazol-5-yl]ethanone
CID 62751326
1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964042
3-[(5-acetyl-3-nitrothiophen-2-yl)-methylamino]-2-methylpropanenitrile
CID 112623009
N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
CID 102741569
5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile
CID 115501051
1-[5-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950
4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide
CID 61409579
1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964157
1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622972

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone (CID 115964078) is 1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N(C)Cc2csc(Br)c2)s1.
What is the InChIKey of 1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is WKKXAIXKTNPKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S2/c1-7(16)10-4-9(15(17)18)12(20-10)14(2)5-8-3-11(13)19-6-8/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone?
1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 375.27 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).