1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone

C15H20N2O3S — CID 115964157

IUPAC1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)CC2CC3CCC2C3)s1
InChIInChI=1S/C15H20N2O3S/c1-9(18)14-7-13(17(19)20)15(21-14)16(2)8-12-6-10-3-4-11(12)5-10/h7,10-12H,3-6,8H2,1-2H3
InChIKeyDTSALFAVAARBNZ-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.73
Rot. Bonds5

About 1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone

1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964157) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
PubChem CID115964157
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N(C)CC2CC3CCC2C3)s1
InChIInChI=1S/C15H20N2O3S/c1-9(18)14-7-13(17(19)20)15(21-14)16(2)8-12-6-10-3-4-11(12)5-10/h7,10-12H,3-6,8H2,1-2H3
InChIKeyDTSALFAVAARBNZ-UHFFFAOYSA-N
XLogP3.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.73
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

(1R)-1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941930
1-[5-[1-cyclopropylethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622972
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
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-[(1-methylimidazol-2-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanone
CID 115964141
1-[5-[ethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanone
CID 112622950
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964160
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63682509
1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964111

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone (CID 115964157) is 1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N(C)CC2CC3CCC2C3)s1.
What is the InChIKey of 1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is DTSALFAVAARBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9(18)14-7-13(17(19)20)15(21-14)16(2)8-12-6-10-3-4-11(12)5-10/h7,10-12H,3-6,8H2,1-2H3.
What are the key properties of 1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone?
1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 308.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).