[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C17H18N2O5S — CID 7605061

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1
InChIInChI=1S/C17H18N2O5S/c1-11-4-5-13(12(2)8-11)9-18(3)15(20)10-24-17(21)14-6-7-16(25-14)19(22)23/h4-8H,9-10H2,1-3H3
InChIKeyCZOVRZYERJSUKW-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.09
Rot. Bonds6

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 7605061) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID7605061
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1
InChIInChI=1S/C17H18N2O5S/c1-11-4-5-13(12(2)8-11)9-18(3)15(20)10-24-17(21)14-6-7-16(25-14)19(22)23/h4-8H,9-10H2,1-3H3
InChIKeyCZOVRZYERJSUKW-UHFFFAOYSA-N
XLogP3.09
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
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

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 8954483
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7778606
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 4-bromobenzoate
CID 18196850
N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 18113997
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 30474601
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8870812
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 8860058
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613523
[2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860970
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872312
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 8945248
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 7459085

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 7605061) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is CZOVRZYERJSUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-11-4-5-13(12(2)8-11)9-18(3)15(20)10-24-17(21)14-6-7-16(25-14)19(22)23/h4-8H,9-10H2,1-3H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7605061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).