[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate

C20H13ClN2O6S — CID 46811996

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1cccs1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13ClN2O6S/c21-12-7-8-15(16(10-12)23(27)28)22-18(24)11-29-20(26)14-5-2-1-4-13(14)19(25)17-6-3-9-30-17/h1-10H,11H2,(H,22,24)
InChIKeyFCLQTQBUFKIFNV-UHFFFAOYSA-N
MW444.85 g/mol
LogP4.34
Rot. Bonds7

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate (PubChem CID 46811996) has the molecular formula C20H13ClN2O6S and a molecular weight of 444.85 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
PubChem CID46811996
Molecular FormulaC20H13ClN2O6S
Molecular Weight444.85 g/mol
Exact Mass444.02
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1cccs1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13ClN2O6S/c21-12-7-8-15(16(10-12)23(27)28)22-18(24)11-29-20(26)14-5-2-1-4-13(14)19(25)17-6-3-9-30-17/h1-10H,11H2,(H,22,24)
InChIKeyFCLQTQBUFKIFNV-UHFFFAOYSA-N
XLogP4.34
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 54.34
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-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405046
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
CID 2602739
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate (CID 46811996) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)c1cccs1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?
The InChIKey is FCLQTQBUFKIFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O6S/c21-12-7-8-15(16(10-12)23(27)28)22-18(24)11-29-20(26)14-5-2-1-4-13(14)19(25)17-6-3-9-30-17/h1-10H,11H2,(H,22,24).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate has a molecular weight of 444.85 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 46811996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).