(2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone

C13H12BrNO3S — CID 80537146

IUPAC(2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone
SMILESCOc1cc(N)c(C(=O)c2sccc2Br)cc1OC
InChIInChI=1S/C13H12BrNO3S/c1-17-10-5-7(9(15)6-11(10)18-2)12(16)13-8(14)3-4-19-13/h3-6H,15H2,1-2H3
InChIKeyVXMSSDYYDMKFOJ-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.34
Rot. Bonds4

About (2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone

(2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone (PubChem CID 80537146) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is (2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone
PubChem CID80537146
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name(2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone
SMILESCOc1cc(N)c(C(=O)c2sccc2Br)cc1OC
InChIInChI=1S/C13H12BrNO3S/c1-17-10-5-7(9(15)6-11(10)18-2)12(16)13-8(14)3-4-19-13/h3-6H,15H2,1-2H3
InChIKeyVXMSSDYYDMKFOJ-UHFFFAOYSA-N
XLogP3.34
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3-bromothiophen-2-yl)-(2,5-dimethoxyphenyl)methanone
CID 63797545
N-(3-amino-4-methoxyphenyl)-3-bromothiophene-2-carboxamide
CID 63797635
(3-bromothiophen-2-yl)-(4-methoxythiophen-2-yl)methanone
CID 81127058
(5-bromo-2-methoxy-4-methylphenyl)-(3-methoxythiophen-2-yl)methanone
CID 81127883
(4-amino-2-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone
CID 113452764
(3-bromothiophen-2-yl)-(5-methoxy-1H-indol-3-yl)methanone
CID 55239533
N-(2-amino-4,6-dibromophenyl)-3-methoxythiophene-2-carboxamide
CID 81116987
2-amino-4,5-dimethoxy-N-methylbenzohydrazide
CID 145124941
(4-amino-3-methylphenyl)-(3-methoxythiophen-2-yl)methanone
CID 81124722
[(3-bromothiophen-2-yl)-(2-methoxyphenyl)methylidene]hydrazine
CID 86160838
3-amino-N-(4-bromo-3-methoxyphenyl)thiophene-2-carboxamide
CID 82857699
3-amino-N-(2,4-dibromo-5-methoxyphenyl)thiophene-2-carboxamide
CID 103410452

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone?
The IUPAC name of (2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone (CID 80537146) is (2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone.
What is the SMILES notation for (2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone?
The canonical SMILES for (2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone is COc1cc(N)c(C(=O)c2sccc2Br)cc1OC.
What is the InChIKey of (2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone?
The InChIKey is VXMSSDYYDMKFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-17-10-5-7(9(15)6-11(10)18-2)12(16)13-8(14)3-4-19-13/h3-6H,15H2,1-2H3.
What are the key properties of (2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone?
(2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone has a molecular weight of 342.21 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dimethoxyphenyl)-(3-bromothiophen-2-yl)methanone is sourced from PubChem (CID 80537146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).