2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide

C13H12BrN3O3S — CID 104877746

IUPAC2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C13H12BrN3O3S/c14-12-4-2-9(21-12)5-6-16-13(18)10-7-8(17(19)20)1-3-11(10)15/h1-4,7H,5-6,15H2,(H,16,18)
InChIKeySKWODRJZWOTQHU-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.97
Rot. Bonds5

About 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide

2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide (PubChem CID 104877746) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide
PubChem CID104877746
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C13H12BrN3O3S/c14-12-4-2-9(21-12)5-6-16-13(18)10-7-8(17(19)20)1-3-11(10)15/h1-4,7H,5-6,15H2,(H,16,18)
InChIKeySKWODRJZWOTQHU-UHFFFAOYSA-N
XLogP2.97
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 62072619
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide
CID 26082247
2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 106033536
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzamide
CID 106047985
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 113228249
2-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-5-iodobenzamide
CID 114139345
2-amino-N-[2-(methanesulfonamido)ethyl]-5-nitrobenzamide
CID 62155328
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961663
N-[2-(5-bromothiophen-2-yl)ethyl]-2-fluoro-4-hydroxybenzamide
CID 103940156
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2-ethoxybenzamide
CID 106033436
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide (CID 104877746) is 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide is Nc1ccc([N+](=O)[O-])cc1C(=O)NCCc1ccc(Br)s1.
What is the InChIKey of 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide?
The InChIKey is SKWODRJZWOTQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c14-12-4-2-9(21-12)5-6-16-13(18)10-7-8(17(19)20)1-3-11(10)15/h1-4,7H,5-6,15H2,(H,16,18).
What are the key properties of 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide?
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide has a molecular weight of 370.23 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 104877746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).