(2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone

C12H10BrNOS — CID 116581434

IUPAC(2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone
SMILESCc1ccc(N)c(C(=O)c2cscc2Br)c1
InChIInChI=1S/C12H10BrNOS/c1-7-2-3-11(14)8(4-7)12(15)9-5-16-6-10(9)13/h2-6H,14H2,1H3
InChIKeyFUBASEHCBRQUAM-UHFFFAOYSA-N
MW296.19 g/mol
LogP3.63
Rot. Bonds2

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

(2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone (PubChem CID 116581434) has the molecular formula C12H10BrNOS and a molecular weight of 296.19 g/mol. Its IUPAC name is (2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone
PubChem CID116581434
Molecular FormulaC12H10BrNOS
Molecular Weight296.19 g/mol
Exact Mass294.97
IUPAC Name(2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone
SMILESCc1ccc(N)c(C(=O)c2cscc2Br)c1
InChIInChI=1S/C12H10BrNOS/c1-7-2-3-11(14)8(4-7)12(15)9-5-16-6-10(9)13/h2-6H,14H2,1H3
InChIKeyFUBASEHCBRQUAM-UHFFFAOYSA-N
XLogP3.63
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4-bromothiophen-3-yl)-(2,5-dimethylphenyl)methanone
CID 115784127
(2-amino-5-methylphenyl)-(2,5-dimethylthiophen-3-yl)methanone
CID 65455690
(2-amino-5-methylphenyl)-(4-bromo-3-chloro-2-fluorophenyl)methanone
CID 106764014
(4-bromothiophen-3-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 115784193
1-(4-bromothiophen-3-yl)-2-(2,5-dimethylphenyl)ethanone
CID 115784134
(2-amino-5-methylphenyl)-(2,4-difluoro-5-methylphenyl)methanone
CID 79733206
(2-aminophenyl)-(2-hydroxy-5-methylphenyl)methanone
CID 10680803
(2-amino-5-methylphenyl)-(3,5-difluorophenyl)methanone
CID 116581444
(3-bromophenyl)-(4-bromothiophen-3-yl)methanone
CID 10831406
(2-amino-5-methylphenyl)-(4-chloro-2-fluorophenyl)methanone
CID 116581480
(2-amino-5-methylphenyl)-(2,5-diethylphenyl)methanone
CID 65456262
(2-amino-5-methylphenyl)-(6-methyl-1H-indol-3-yl)methanone
CID 65453793

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone?
The IUPAC name of (2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone (CID 116581434) is (2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone.
What is the SMILES notation for (2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone?
The canonical SMILES for (2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone is Cc1ccc(N)c(C(=O)c2cscc2Br)c1.
What is the InChIKey of (2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone?
The InChIKey is FUBASEHCBRQUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNOS/c1-7-2-3-11(14)8(4-7)12(15)9-5-16-6-10(9)13/h2-6H,14H2,1H3.
What are the key properties of (2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone?
(2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone has a molecular weight of 296.19 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methylphenyl)-(4-bromothiophen-3-yl)methanone is sourced from PubChem (CID 116581434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).