ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate

C13H11BrN2O4S — CID 11057744

IUPACethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(Br)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrN2O4S/c1-2-20-13(17)10-9(11(14)21-12(10)15)7-4-3-5-8(6-7)16(18)19/h3-6H,2,15H2,1H3
InChIKeyWPOAWHRKIDSPCN-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.84
Rot. Bonds4

About ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate

ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate (PubChem CID 11057744) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
PubChem CID11057744
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Nameethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(Br)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrN2O4S/c1-2-20-13(17)10-9(11(14)21-12(10)15)7-4-3-5-8(6-7)16(18)19/h3-6H,2,15H2,1H3
InChIKeyWPOAWHRKIDSPCN-UHFFFAOYSA-N
XLogP3.84
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', '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

ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate
CID 11335734
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
CID 12784909
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate (CID 11057744) is ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(Br)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is WPOAWHRKIDSPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-2-20-13(17)10-9(11(14)21-12(10)15)7-4-3-5-8(6-7)16(18)19/h3-6H,2,15H2,1H3.
What are the key properties of ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 371.21 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 11057744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).