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

C12H14N4O3S — CID 115964141

IUPAC1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)Cc2nccn2C)s1
InChIInChI=1S/C12H14N4O3S/c1-8(17)10-6-9(16(18)19)12(20-10)15(3)7-11-13-4-5-14(11)2/h4-6H,7H2,1-3H3
InChIKeyRZAGOADSUHHHRT-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.23
Rot. Bonds5

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

1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964141) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
PubChem CID115964141
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)Cc2nccn2C)s1
InChIInChI=1S/C12H14N4O3S/c1-8(17)10-6-9(16(18)19)12(20-10)15(3)7-11-13-4-5-14(11)2/h4-6H,7H2,1-3H3
InChIKeyRZAGOADSUHHHRT-UHFFFAOYSA-N
XLogP2.23
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
CID 115964078
1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964042
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 60666102
2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733520
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467529
1-[5-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133431909
5-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]thiophene-2-carboxylic acid
CID 60721954
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 133432024
1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622972

Frequently Asked Questions

What is the IUPAC name of 1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone (CID 115964141) is 1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N(C)Cc2nccn2C)s1.
What is the InChIKey of 1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is RZAGOADSUHHHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-8(17)10-6-9(16(18)19)12(20-10)15(3)7-11-13-4-5-14(11)2/h4-6H,7H2,1-3H3.
What are the key properties of 1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone?
1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 294.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).