(3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone

C12H8Br2ClNOS — CID 107874198

IUPAC(3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H8Br2ClNOS/c1-5-7(2-6(13)3-9(5)16)11(17)10-4-8(15)12(14)18-10/h2-4H,16H2,1H3
InChIKeyIUDUWKBZEGOKHU-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.05
Rot. Bonds2

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

(3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone (PubChem CID 107874198) has the molecular formula C12H8Br2ClNOS and a molecular weight of 409.53 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone
PubChem CID107874198
Molecular FormulaC12H8Br2ClNOS
Molecular Weight409.53 g/mol
Exact Mass406.84
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H8Br2ClNOS/c1-5-7(2-6(13)3-9(5)16)11(17)10-4-8(15)12(14)18-10/h2-4H,16H2,1H3
InChIKeyIUDUWKBZEGOKHU-UHFFFAOYSA-N
XLogP5.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone
CID 80532463
(5-bromo-4-chlorothiophen-2-yl)-(2,5-dimethylphenyl)methanone
CID 80531818
(5-bromo-4-chlorothiophen-2-yl)-(5-bromo-2-fluorophenyl)methanone
CID 80531586
(5-bromo-4-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methanone
CID 81479635
(5-bromo-4-chlorothiophen-2-yl)-(4-methylphenyl)methanone
CID 80531734
(5-bromo-4-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 80531550
(3-amino-5-bromo-2-methylphenyl)-(4-bromo-2,5-dimethylphenyl)methanone
CID 107874173
(5-bromo-4-chlorothiophen-2-yl)-(3-chloro-5-methylphenyl)methanone
CID 81322994
(3-amino-5-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methanone
CID 107874180
(5-bromo-4-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methanone
CID 80531678
(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874215
(5-bromo-4-chlorothiophen-2-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 80531615

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone (CID 107874198) is (3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone is Cc1c(N)cc(Br)cc1C(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone?
The InChIKey is IUDUWKBZEGOKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClNOS/c1-5-7(2-6(13)3-9(5)16)11(17)10-4-8(15)12(14)18-10/h2-4H,16H2,1H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone?
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone has a molecular weight of 409.53 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 107874198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).