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

C15H18N2O4S — CID 4205647

IUPAC3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C(=O)NNC(=O)C2C3CCC(C3)C2C(=O)O)cs1
InChIInChI=1S/C15H18N2O4S/c1-7-4-10(6-22-7)13(18)16-17-14(19)11-8-2-3-9(5-8)12(11)15(20)21/h4,6,8-9,11-12H,2-3,5H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyUZAIYRMWCWBWDI-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.56
Rot. Bonds3

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

3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4205647) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID4205647
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(C(=O)NNC(=O)C2C3CCC(C3)C2C(=O)O)cs1
InChIInChI=1S/C15H18N2O4S/c1-7-4-10(6-22-7)13(18)16-17-14(19)11-8-2-3-9(5-8)12(11)15(20)21/h4,6,8-9,11-12H,2-3,5H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyUZAIYRMWCWBWDI-UHFFFAOYSA-N
XLogP1.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 4205647) is 3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(C(=O)NNC(=O)C2C3CCC(C3)C2C(=O)O)cs1.
What is the InChIKey of 3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UZAIYRMWCWBWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-7-4-10(6-22-7)13(18)16-17-14(19)11-8-2-3-9(5-8)12(11)15(20)21/h4,6,8-9,11-12H,2-3,5H2,1H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 4205647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).