1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone

C12H12N2O4S — CID 112622993

IUPAC1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)Cc2ccoc2)s1
InChIInChI=1S/C12H12N2O4S/c1-8(15)11-5-10(14(16)17)12(19-11)13(2)6-9-3-4-18-7-9/h3-5,7H,6H2,1-2H3
InChIKeyPMBZUHXRLIZOLP-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.09
Rot. Bonds5

About 1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone

1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone (PubChem CID 112622993) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
PubChem CID112622993
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)Cc2ccoc2)s1
InChIInChI=1S/C12H12N2O4S/c1-8(15)11-5-10(14(16)17)12(19-11)13(2)6-9-3-4-18-7-9/h3-5,7H,6H2,1-2H3
InChIKeyPMBZUHXRLIZOLP-UHFFFAOYSA-N
XLogP3.09
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.09
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-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
CID 115964078
1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 47357912
1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
CID 115964141
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
6-chloro-N-(furan-3-ylmethyl)-N-methyl-3-nitropyridin-2-amine
CID 61422627
4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde
CID 61422393
1-[5-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950
1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964157
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 61216287
1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622972
6-chloro-N-(furan-3-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine
CID 55035481

Frequently Asked Questions

What is the IUPAC name of 1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone (CID 112622993) is 1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N(C)Cc2ccoc2)s1.
What is the InChIKey of 1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is PMBZUHXRLIZOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-8(15)11-5-10(14(16)17)12(19-11)13(2)6-9-3-4-18-7-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 280.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[furan-3-ylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 112622993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).