3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C17H20N2O4S — CID 4509725

IUPAC3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCc1scc(C(=O)NNC(=O)C2C3C=CC(CC3)C2C(=O)O)c1C
InChIInChI=1S/C17H20N2O4S/c1-8-9(2)24-7-12(8)15(20)18-19-16(21)13-10-3-5-11(6-4-10)14(13)17(22)23/h3,5,7,10-11,13-14H,4,6H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyDNCVXNNBSLGKLO-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.04
Rot. Bonds3

About 3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 4509725) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID4509725
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCc1scc(C(=O)NNC(=O)C2C3C=CC(CC3)C2C(=O)O)c1C
InChIInChI=1S/C17H20N2O4S/c1-8-9(2)24-7-12(8)15(20)18-19-16(21)13-10-3-5-11(6-4-10)14(13)17(22)23/h3,5,7,10-11,13-14H,4,6H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyDNCVXNNBSLGKLO-UHFFFAOYSA-N
XLogP2.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 4509725) is 3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is Cc1scc(C(=O)NNC(=O)C2C3C=CC(CC3)C2C(=O)O)c1C.
What is the InChIKey of 3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is DNCVXNNBSLGKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-8-9(2)24-7-12(8)15(20)18-19-16(21)13-10-3-5-11(6-4-10)14(13)17(22)23/h3,5,7,10-11,13-14H,4,6H2,1-2H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 4509725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).