(5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone

C11H8BrClN2OS — CID 80532463

IUPAC(5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone
SMILESNc1ccc(C(=O)c2cc(Cl)c(Br)s2)c(N)c1
InChIInChI=1S/C11H8BrClN2OS/c12-11-7(13)4-9(17-11)10(16)6-2-1-5(14)3-8(6)15/h1-4H,14-15H2
InChIKeyPAPSNJVJEVGXDR-UHFFFAOYSA-N
MW331.62 g/mol
LogP3.56
Rot. Bonds2

About (5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone

(5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone (PubChem CID 80532463) has the molecular formula C11H8BrClN2OS and a molecular weight of 331.62 g/mol. Its IUPAC name is (5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone.

Molecular Properties

Compound Name(5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone
PubChem CID80532463
Molecular FormulaC11H8BrClN2OS
Molecular Weight331.62 g/mol
Exact Mass329.92
IUPAC Name(5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone
SMILESNc1ccc(C(=O)c2cc(Cl)c(Br)s2)c(N)c1
InChIInChI=1S/C11H8BrClN2OS/c12-11-7(13)4-9(17-11)10(16)6-2-1-5(14)3-8(6)15/h1-4H,14-15H2
InChIKeyPAPSNJVJEVGXDR-UHFFFAOYSA-N
XLogP3.56
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

(5-chloro-4-methylthiophen-2-yl)-(2,4-diaminophenyl)methanone
CID 102765208
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone
CID 107874198
(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)-(5-chloro-2-methoxyphenyl)methanone
CID 80531615
(5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80531762
(5-bromo-4-chlorothiophen-2-yl)-(3-chlorophenyl)methanone
CID 80531681
(2-aminophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79991172
2,4-diamino-N-(2,4,6-trichlorophenyl)benzamide
CID 61093960
(5-amino-2-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79990962

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone?
The IUPAC name of (5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone (CID 80532463) is (5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone.
What is the SMILES notation for (5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone?
The canonical SMILES for (5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone is Nc1ccc(C(=O)c2cc(Cl)c(Br)s2)c(N)c1.
What is the InChIKey of (5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone?
The InChIKey is PAPSNJVJEVGXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2OS/c12-11-7(13)4-9(17-11)10(16)6-2-1-5(14)3-8(6)15/h1-4H,14-15H2.
What are the key properties of (5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone?
(5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone has a molecular weight of 331.62 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone is sourced from PubChem (CID 80532463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).