[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C17H15ClN2O6S — CID 7523956

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C17H15ClN2O6S/c1-10-2-6-15(27-10)14(21)5-7-17(23)26-9-16(22)19-13-4-3-11(20(24)25)8-12(13)18/h2-4,6,8H,5,7,9H2,1H3,(H,19,22)
InChIKeyQFMDDNSWIVNEPI-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.76
Rot. Bonds8

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 7523956) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID7523956
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C17H15ClN2O6S/c1-10-2-6-15(27-10)14(21)5-7-17(23)26-9-16(22)19-13-4-3-11(20(24)25)8-12(13)18/h2-4,6,8H,5,7,9H2,1H3,(H,19,22)
InChIKeyQFMDDNSWIVNEPI-UHFFFAOYSA-N
XLogP3.76
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18226281
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18228125
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8527070
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7890967
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654745
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442805
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844670
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 41056813

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 7523956) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is QFMDDNSWIVNEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c1-10-2-6-15(27-10)14(21)5-7-17(23)26-9-16(22)19-13-4-3-11(20(24)25)8-12(13)18/h2-4,6,8H,5,7,9H2,1H3,(H,19,22).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 410.84 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7523956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).