3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H19NO3S — CID 65245992

IUPAC3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)sc1C
InChIInChI=1S/C16H19NO3S/c1-8-5-12(21-9(8)2)7-17-15(18)13-10-3-4-11(6-10)14(13)16(19)20/h3-5,10-11,13-14H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWWQASQWKZROVNI-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.50
Rot. Bonds4

About 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 65245992) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID65245992
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)sc1C
InChIInChI=1S/C16H19NO3S/c1-8-5-12(21-9(8)2)7-17-15(18)13-10-3-4-11(6-10)14(13)16(19)20/h3-5,10-11,13-14H,6-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWWQASQWKZROVNI-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-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 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 65245992) is 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)sc1C.
What is the InChIKey of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WWQASQWKZROVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-8-5-12(21-9(8)2)7-17-15(18)13-10-3-4-11(6-10)14(13)16(19)20/h3-5,10-11,13-14H,6-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 65245992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).