N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide

C13H12Br2N2O2S — CID 80536756

IUPACN-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(Br)c(Br)s2)cc1N
InChIInChI=1S/C13H12Br2N2O2S/c1-19-10-3-2-7(4-9(10)16)6-17-13(18)11-5-8(14)12(15)20-11/h2-5H,6,16H2,1H3,(H,17,18)
InChIKeyVNODQHAXDYIMET-UHFFFAOYSA-N
MW420.13 g/mol
LogP3.79
Rot. Bonds4

About N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide

N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide (PubChem CID 80536756) has the molecular formula C13H12Br2N2O2S and a molecular weight of 420.13 g/mol. Its IUPAC name is N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide
PubChem CID80536756
Molecular FormulaC13H12Br2N2O2S
Molecular Weight420.13 g/mol
Exact Mass417.90
IUPAC NameN-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(Br)c(Br)s2)cc1N
InChIInChI=1S/C13H12Br2N2O2S/c1-19-10-3-2-7(4-9(10)16)6-17-13(18)11-5-8(14)12(15)20-11/h2-5H,6,16H2,1H3,(H,17,18)
InChIKeyVNODQHAXDYIMET-UHFFFAOYSA-N
XLogP3.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 53.79
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

4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide
CID 80536714
N-[(3-amino-4-methoxyphenyl)methyl]-2-bromo-4-chlorobenzamide
CID 107986307
4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 112725586
4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55205613
N-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridine-3-carboxamide
CID 60972248
N-[(3-amino-4-methoxyphenyl)methyl]-4-chlorobenzamide
CID 60973085
N-[(3-amino-4-methoxyphenyl)methyl]-2,6-dimethylbenzamide
CID 107999896
N-[(3-amino-4-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 60973203
N-[(3-amino-4-methoxyphenyl)methyl]-2,4-dichlorobenzamide
CID 60972237
4,5-dibromo-N-[(3-carbamoylphenyl)methyl]thiophene-2-carboxamide
CID 32636145
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60972714
N-[(3-amino-4-methoxyphenyl)methyl]-3-hydroxybenzamide
CID 60971357

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide?
The IUPAC name of N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide (CID 80536756) is N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide?
The canonical SMILES for N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide is COc1ccc(CNC(=O)c2cc(Br)c(Br)s2)cc1N.
What is the InChIKey of N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide?
The InChIKey is VNODQHAXDYIMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S/c1-19-10-3-2-7(4-9(10)16)6-17-13(18)11-5-8(14)12(15)20-11/h2-5H,6,16H2,1H3,(H,17,18).
What are the key properties of N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide?
N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide has a molecular weight of 420.13 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide is sourced from PubChem (CID 80536756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).