3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide

C13H13BrN2O2S — CID 61140170

IUPAC3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(Br)s2)cc1N
InChIInChI=1S/C13H13BrN2O2S/c1-18-11-4-2-8(6-10(11)15)13(17)16-7-9-3-5-12(14)19-9/h2-6H,7,15H2,1H3,(H,16,17)
InChIKeySJONHFZGWLVYJV-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.03
Rot. Bonds4

About 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide

3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide (PubChem CID 61140170) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide
PubChem CID61140170
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(Br)s2)cc1N
InChIInChI=1S/C13H13BrN2O2S/c1-18-11-4-2-8(6-10(11)15)13(17)16-7-9-3-5-12(14)19-9/h2-6H,7,15H2,1H3,(H,16,17)
InChIKeySJONHFZGWLVYJV-UHFFFAOYSA-N
XLogP3.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxybenzamide
CID 80979726
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzamide
CID 65241851
N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 32773874
4-amino-N-[(5-bromothiophen-2-yl)methyl]-3-iodobenzamide
CID 112750821
3-amino-N-[(2-bromophenyl)methyl]-4-methoxybenzamide
CID 61401758
2-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide
CID 115412848
N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trimethoxybenzamide
CID 32775718
methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate
CID 43380272
3-amino-N-(cyclopropylmethyl)-4-methoxybenzamide
CID 16788362
3-amino-4-methoxy-N-(2-methoxyethyl)benzamide
CID 16772972
3-amino-4-methoxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 63830367
4-amino-N-[(5-bromothiophen-2-yl)methyl]-5-methylthiophene-2-carboxamide
CID 61139794

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide?
The IUPAC name of 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide (CID 61140170) is 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide.
What is the SMILES notation for 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide?
The canonical SMILES for 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccc(Br)s2)cc1N.
What is the InChIKey of 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide?
The InChIKey is SJONHFZGWLVYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-18-11-4-2-8(6-10(11)15)13(17)16-7-9-3-5-12(14)19-9/h2-6H,7,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide?
3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide has a molecular weight of 341.23 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 61140170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).