3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H16N2O4S — CID 5172674

IUPAC3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccsc1C(=O)NNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C15H16N2O4S/c1-7-4-5-22-12(7)14(19)17-16-13(18)10-8-2-3-9(6-8)11(10)15(20)21/h2-5,8-11H,6H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyKYUFSQOANSYQJK-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.34
Rot. Bonds3

About 3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 5172674) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID5172674
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccsc1C(=O)NNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C15H16N2O4S/c1-7-4-5-22-12(7)14(19)17-16-13(18)10-8-2-3-9(6-8)11(10)15(20)21/h2-5,8-11H,6H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyKYUFSQOANSYQJK-UHFFFAOYSA-N
XLogP1.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.34
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-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 5172674) is 3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccsc1C(=O)NNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KYUFSQOANSYQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-7-4-5-22-12(7)14(19)17-16-13(18)10-8-2-3-9(6-8)11(10)15(20)21/h2-5,8-11H,6H2,1H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 5172674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).