[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate

C13H9BrN2O5S — CID 7990337

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C13H9BrN2O5S/c14-12-4-3-11(22-12)10(17)6-21-13(18)8-5-7(16(19)20)1-2-9(8)15/h1-5H,6,15H2
InChIKeyKYISOAKLLQIBEY-UHFFFAOYSA-N
MW385.20 g/mol
LogP3.04
Rot. Bonds5

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 7990337) has the molecular formula C13H9BrN2O5S and a molecular weight of 385.20 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID7990337
Molecular FormulaC13H9BrN2O5S
Molecular Weight385.20 g/mol
Exact Mass383.94
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C13H9BrN2O5S/c14-12-4-3-11(22-12)10(17)6-21-13(18)8-5-7(16(19)20)1-2-9(8)15/h1-5H,6,15H2
InChIKeyKYISOAKLLQIBEY-UHFFFAOYSA-N
XLogP3.04
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 53.04
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-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990093
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3460365
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide
CID 104877746
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-amino-5-nitrobenzoate
CID 7990348
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990123
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990358
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781704
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 7990337) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate is Nc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is KYISOAKLLQIBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O5S/c14-12-4-3-11(22-12)10(17)6-21-13(18)8-5-7(16(19)20)1-2-9(8)15/h1-5H,6,15H2.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 385.20 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).