5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid

C20H28N2O4S — CID 66655674

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid
SMILESCOCCN1CCCCC(Nc2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O
InChIInChI=1S/C20H28N2O4S/c1-20(2,3)9-8-14-13-16(17(27-14)19(24)25)21-15-7-5-6-10-22(18(15)23)11-12-26-4/h13,15,21H,5-7,10-12H2,1-4H3,(H,24,25)
InChIKeyKIEOVXUTDGCUBQ-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.28
Rot. Bonds6

About 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid (PubChem CID 66655674) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid
PubChem CID66655674
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid
SMILESCOCCN1CCCCC(Nc2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O
InChIInChI=1S/C20H28N2O4S/c1-20(2,3)9-8-14-13-16(17(27-14)19(24)25)21-15-7-5-6-10-22(18(15)23)11-12-26-4/h13,15,21H,5-7,10-12H2,1-4H3,(H,24,25)
InChIKeyKIEOVXUTDGCUBQ-UHFFFAOYSA-N
XLogP3.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid 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 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid (CID 66655674) is 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid is COCCN1CCCCC(Nc2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is KIEOVXUTDGCUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-20(2,3)9-8-14-13-16(17(27-14)19(24)25)21-15-7-5-6-10-22(18(15)23)11-12-26-4/h13,15,21H,5-7,10-12H2,1-4H3,(H,24,25).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 392.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[1-(2-methoxyethyl)-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 66655674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).