[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate

C13H9ClN2O5S — CID 7781704

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O5S/c14-12-4-3-11(22-12)10(17)6-21-13(18)7-1-2-8(15)9(5-7)16(19)20/h1-5H,6,15H2
InChIKeyMUTORXVHOXPTPU-UHFFFAOYSA-N
MW340.74 g/mol
LogP2.93
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7781704) has the molecular formula C13H9ClN2O5S and a molecular weight of 340.74 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7781704
Molecular FormulaC13H9ClN2O5S
Molecular Weight340.74 g/mol
Exact Mass339.99
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O5S/c14-12-4-3-11(22-12)10(17)6-21-13(18)7-1-2-8(15)9(5-7)16(19)20/h1-5H,6,15H2
InChIKeyMUTORXVHOXPTPU-UHFFFAOYSA-N
XLogP2.93
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2114987
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7852006
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
CID 2680051
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2680087
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 2097878
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate
CID 4240647
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7781704) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is MUTORXVHOXPTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5S/c14-12-4-3-11(22-12)10(17)6-21-13(18)7-1-2-8(15)9(5-7)16(19)20/h1-5H,6,15H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 340.74 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).