N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide

C13H16BrNOS2 — CID 114153197

IUPACN-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide
SMILESCCC(C)(CCBr)NC(=O)c1cc2sccc2s1
InChIInChI=1S/C13H16BrNOS2/c1-3-13(2,5-6-14)15-12(16)11-8-10-9(18-11)4-7-17-10/h4,7-8H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyIVVCUYMQKFSYTA-UHFFFAOYSA-N
MW346.32 g/mol
LogP4.65
Rot. Bonds5

About N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide

N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 114153197) has the molecular formula C13H16BrNOS2 and a molecular weight of 346.32 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide
PubChem CID114153197
Molecular FormulaC13H16BrNOS2
Molecular Weight346.32 g/mol
Exact Mass344.99
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide
SMILESCCC(C)(CCBr)NC(=O)c1cc2sccc2s1
InChIInChI=1S/C13H16BrNOS2/c1-3-13(2,5-6-14)15-12(16)11-8-10-9(18-11)4-7-17-10/h4,7-8H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyIVVCUYMQKFSYTA-UHFFFAOYSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide (CID 114153197) is N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide is CCC(C)(CCBr)NC(=O)c1cc2sccc2s1.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide?
The InChIKey is IVVCUYMQKFSYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS2/c1-3-13(2,5-6-14)15-12(16)11-8-10-9(18-11)4-7-17-10/h4,7-8H,3,5-6H2,1-2H3,(H,15,16).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide?
N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide has a molecular weight of 346.32 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)thieno[3,2-b]thiophene-5-carboxamide is sourced from PubChem (CID 114153197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).