[2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone

C16H17BrClNOS — CID 73057373

IUPAC[2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCC(C)(C)Cc1c(Br)sc(N)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17BrClNOS/c1-16(2,3)8-11-12(15(19)21-14(11)17)13(20)9-4-6-10(18)7-5-9/h4-7H,8,19H2,1-3H3
InChIKeyDETPFBWDXTVXGW-UHFFFAOYSA-N
MW386.74 g/mol
LogP5.57
Rot. Bonds3

About [2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 73057373) has the molecular formula C16H17BrClNOS and a molecular weight of 386.74 g/mol. Its IUPAC name is [2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID73057373
Molecular FormulaC16H17BrClNOS
Molecular Weight386.74 g/mol
Exact Mass384.99
IUPAC Name[2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESCC(C)(C)Cc1c(Br)sc(N)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17BrClNOS/c1-16(2,3)8-11-12(15(19)21-14(11)17)13(20)9-4-6-10(18)7-5-9/h4-7H,8,19H2,1-3H3
InChIKeyDETPFBWDXTVXGW-UHFFFAOYSA-N
XLogP5.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.74
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone (CID 73057373) is [2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone is CC(C)(C)Cc1c(Br)sc(N)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is DETPFBWDXTVXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNOS/c1-16(2,3)8-11-12(15(19)21-14(11)17)13(20)9-4-6-10(18)7-5-9/h4-7H,8,19H2,1-3H3.
What are the key properties of [2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 386.74 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-bromo-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 73057373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).