5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide

C12H10BrN3O3S — CID 82865173

IUPAC5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide
SMILESNC(=O)c1csc(CNc2ccc([N+](=O)[O-])c(Br)c2)c1
InChIInChI=1S/C12H10BrN3O3S/c13-10-4-8(1-2-11(10)16(18)19)15-5-9-3-7(6-20-9)12(14)17/h1-4,6,15H,5H2,(H2,14,17)
InChIKeyBKXZAXYSEBWPAC-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.13
Rot. Bonds5

About 5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide

5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide (PubChem CID 82865173) has the molecular formula C12H10BrN3O3S and a molecular weight of 356.20 g/mol. Its IUPAC name is 5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide
PubChem CID82865173
Molecular FormulaC12H10BrN3O3S
Molecular Weight356.20 g/mol
Exact Mass354.96
IUPAC Name5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide
SMILESNC(=O)c1csc(CNc2ccc([N+](=O)[O-])c(Br)c2)c1
InChIInChI=1S/C12H10BrN3O3S/c13-10-4-8(1-2-11(10)16(18)19)15-5-9-3-7(6-20-9)12(14)17/h1-4,6,15H,5H2,(H2,14,17)
InChIKeyBKXZAXYSEBWPAC-UHFFFAOYSA-N
XLogP3.13
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide
CID 114261938
5-[(3,4-dimethylanilino)methyl]thiophene-3-carboxamide
CID 79605741
5-[(3-carbamoylanilino)methyl]thiophene-3-carboxamide
CID 79605970
N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide
CID 82863772
5-[(3-fluoro-4-hydroxyanilino)methyl]thiophene-3-carboxamide
CID 79614134
5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide
CID 104757446
methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79613574
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423
5-[[4-(methanesulfonamido)anilino]methyl]thiophene-3-carboxamide
CID 79611666
5-[(3-ethylanilino)methyl]thiophene-3-carboxamide
CID 79606559
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide
CID 82707727
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide (CID 82865173) is 5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide is NC(=O)c1csc(CNc2ccc([N+](=O)[O-])c(Br)c2)c1.
What is the InChIKey of 5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide?
The InChIKey is BKXZAXYSEBWPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3S/c13-10-4-8(1-2-11(10)16(18)19)15-5-9-3-7(6-20-9)12(14)17/h1-4,6,15H,5H2,(H2,14,17).
What are the key properties of 5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide?
5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide has a molecular weight of 356.20 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 82865173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).