3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C14H17NO4S — CID 81127651

IUPAC3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1csc(C(=O)NC2C3CCC(C3)C2C(=O)O)c1
InChIInChI=1S/C14H17NO4S/c1-19-9-5-10(20-6-9)13(16)15-12-8-3-2-7(4-8)11(12)14(17)18/h5-8,11-12H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyCOOHVDHZOARZJC-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.99
Rot. Bonds4

About 3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 81127651) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID81127651
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1csc(C(=O)NC2C3CCC(C3)C2C(=O)O)c1
InChIInChI=1S/C14H17NO4S/c1-19-9-5-10(20-6-9)13(16)15-12-8-3-2-7(4-8)11(12)14(17)18/h5-8,11-12H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyCOOHVDHZOARZJC-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 81127651) is 3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1csc(C(=O)NC2C3CCC(C3)C2C(=O)O)c1.
What is the InChIKey of 3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is COOHVDHZOARZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-9-5-10(20-6-9)13(16)15-12-8-3-2-7(4-8)11(12)14(17)18/h5-8,11-12H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxythiophene-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 81127651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).