(2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone

C13H12BrNO2S — CID 81414808

IUPAC(2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCOc1cccc(N)c1C(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C13H12BrNO2S/c1-7-6-10(18-13(7)14)12(16)11-8(15)4-3-5-9(11)17-2/h3-6H,15H2,1-2H3
InChIKeyZPBFPVLPXXKDIR-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.64
Rot. Bonds3

About (2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone

(2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone (PubChem CID 81414808) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is (2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
PubChem CID81414808
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name(2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCOc1cccc(N)c1C(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C13H12BrNO2S/c1-7-6-10(18-13(7)14)12(16)11-8(15)4-3-5-9(11)17-2/h3-6H,15H2,1-2H3
InChIKeyZPBFPVLPXXKDIR-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-aminophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79991172
(2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 115950911
(5-bromo-4-methylthiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methanone
CID 79982235
(5-bromo-2-methoxy-4-methylphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79981857
(5-bromo-4-chlorothiophen-2-yl)-(2-fluoro-6-methoxyphenyl)methanone
CID 80531764
5-bromo-N-(2-methoxyphenyl)-N,4-dimethylthiophene-2-carboxamide
CID 79926894
(2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
CID 102837614
(2-bromo-4-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79982159
N-(2-aminophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79976427
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
(2-amino-6-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 81413910
(2-amino-6-methoxyphenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 81413829

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The IUPAC name of (2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone (CID 81414808) is (2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for (2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The canonical SMILES for (2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone is COc1cccc(N)c1C(=O)c1cc(C)c(Br)s1.
What is the InChIKey of (2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
The InChIKey is ZPBFPVLPXXKDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-7-6-10(18-13(7)14)12(16)11-8(15)4-3-5-9(11)17-2/h3-6H,15H2,1-2H3.
What are the key properties of (2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone?
(2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone has a molecular weight of 326.22 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 81414808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).