5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid

C21H21NO3S — CID 68771947

IUPAC5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)sc1NC(=O)C12CC3CC(CC1C3)C2
InChIInChI=1S/C21H21NO3S/c23-19(24)16-9-17(14-4-2-1-3-5-14)26-18(16)22-20(25)21-10-12-6-13(11-21)8-15(21)7-12/h1-5,9,12-13,15H,6-8,10-11H2,(H,22,25)(H,23,24)
InChIKeyOJWLPFBBIVDUAD-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.88
Rot. Bonds4

About 5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid

5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 68771947) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid
PubChem CID68771947
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)sc1NC(=O)C12CC3CC(CC1C3)C2
InChIInChI=1S/C21H21NO3S/c23-19(24)16-9-17(14-4-2-1-3-5-14)26-18(16)22-20(25)21-10-12-6-13(11-21)8-15(21)7-12/h1-5,9,12-13,15H,6-8,10-11H2,(H,22,25)(H,23,24)
InChIKeyOJWLPFBBIVDUAD-UHFFFAOYSA-N
XLogP4.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_G(2)', 'substructure': 'N/A'}

Analyze 5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-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-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid (CID 68771947) is 5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid is O=C(O)c1cc(-c2ccccc2)sc1NC(=O)C12CC3CC(CC1C3)C2.
What is the InChIKey of 5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is OJWLPFBBIVDUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-19(24)16-9-17(14-4-2-1-3-5-14)26-18(16)22-20(25)21-10-12-6-13(11-21)8-15(21)7-12/h1-5,9,12-13,15H,6-8,10-11H2,(H,22,25)(H,23,24).
What are the key properties of 5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid?
5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 68771947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).