(2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone

C12H9BrClNOS — CID 102837614

IUPAC(2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
SMILESCc1cccc(N)c1C(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H9BrClNOS/c1-6-3-2-4-8(15)10(6)11(16)9-5-7(13)12(14)17-9/h2-5H,15H2,1H3
InChIKeyVPTZZGMUOQVWRM-UHFFFAOYSA-N
MW330.63 g/mol
LogP4.29
Rot. Bonds2

About (2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone

(2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone (PubChem CID 102837614) has the molecular formula C12H9BrClNOS and a molecular weight of 330.63 g/mol. Its IUPAC name is (2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
PubChem CID102837614
Molecular FormulaC12H9BrClNOS
Molecular Weight330.63 g/mol
Exact Mass328.93
IUPAC Name(2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
SMILESCc1cccc(N)c1C(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H9BrClNOS/c1-6-3-2-4-8(15)10(6)11(16)9-5-7(13)12(14)17-9/h2-5H,15H2,1H3
InChIKeyVPTZZGMUOQVWRM-UHFFFAOYSA-N
XLogP4.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.63
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone?
The IUPAC name of (2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone (CID 102837614) is (2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone.
What is the SMILES notation for (2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone?
The canonical SMILES for (2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone is Cc1cccc(N)c1C(=O)c1cc(Br)c(Cl)s1.
What is the InChIKey of (2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone?
The InChIKey is VPTZZGMUOQVWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNOS/c1-6-3-2-4-8(15)10(6)11(16)9-5-7(13)12(14)17-9/h2-5H,15H2,1H3.
What are the key properties of (2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone?
(2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone has a molecular weight of 330.63 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methylphenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 102837614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).