N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide

C13H12BrN3O3S — CID 82863772

IUPACN-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide
SMILESCC(=O)Nc1ccsc1CNc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H12BrN3O3S/c1-8(18)16-11-4-5-21-13(11)7-15-9-2-3-12(17(19)20)10(14)6-9/h2-6,15H,7H2,1H3,(H,16,18)
InChIKeyWAGQTGQPCSIIOV-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.99
Rot. Bonds5

About N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide

N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide (PubChem CID 82863772) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide
PubChem CID82863772
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC NameN-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide
SMILESCC(=O)Nc1ccsc1CNc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H12BrN3O3S/c1-8(18)16-11-4-5-21-13(11)7-15-9-2-3-12(17(19)20)10(14)6-9/h2-6,15H,7H2,1H3,(H,16,18)
InChIKeyWAGQTGQPCSIIOV-UHFFFAOYSA-N
XLogP3.99
TPSA84.27 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 ≤ 53.99
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

N-[4-[(3-bromothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 115379864
N-[2-[(2,4,6-tribromoanilino)methyl]thiophen-3-yl]acetamide
CID 66386124
N-[2-[(3-fluoro-4-hydroxyanilino)methyl]thiophen-3-yl]acetamide
CID 66385208
5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide
CID 82865173
3-[(3-acetamidothiophen-2-yl)methylamino]-N-methylbenzamide
CID 66385911
N-[2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]thiophen-3-yl]acetamide
CID 66387299
4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid
CID 66387123
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 82864893
N-[2-[(2-methyl-5-nitroanilino)methyl]thiophen-3-yl]acetamide
CID 66385553
N-[2-[(3-propan-2-ylanilino)methyl]thiophen-3-yl]acetamide
CID 66386116
N-[2-[(thiophen-3-ylamino)methyl]thiophen-3-yl]acetamide
CID 66385011
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide?
The IUPAC name of N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide (CID 82863772) is N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide.
What is the SMILES notation for N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide?
The canonical SMILES for N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide is CC(=O)Nc1ccsc1CNc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide?
The InChIKey is WAGQTGQPCSIIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-8(18)16-11-4-5-21-13(11)7-15-9-2-3-12(17(19)20)10(14)6-9/h2-6,15H,7H2,1H3,(H,16,18).
What are the key properties of N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide?
N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide has a molecular weight of 370.23 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide is sourced from PubChem (CID 82863772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).