2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid

C15H9ClFNO4S — CID 87350836

IUPAC2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid
SMILESC#CCOc1cc(N(F)C(=O)c2sccc2C(=O)O)ccc1Cl
InChIInChI=1S/C15H9ClFNO4S/c1-2-6-22-12-8-9(3-4-11(12)16)18(17)14(19)13-10(15(20)21)5-7-23-13/h1,3-5,7-8H,6H2,(H,20,21)
InChIKeyJOVHHNKWQWEGLR-UHFFFAOYSA-N
MW353.76 g/mol
LogP3.64
Rot. Bonds5

About 2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid

2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid (PubChem CID 87350836) has the molecular formula C15H9ClFNO4S and a molecular weight of 353.76 g/mol. Its IUPAC name is 2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid
PubChem CID87350836
Molecular FormulaC15H9ClFNO4S
Molecular Weight353.76 g/mol
Exact Mass352.99
IUPAC Name2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid
SMILESC#CCOc1cc(N(F)C(=O)c2sccc2C(=O)O)ccc1Cl
InChIInChI=1S/C15H9ClFNO4S/c1-2-6-22-12-8-9(3-4-11(12)16)18(17)14(19)13-10(15(20)21)5-7-23-13/h1,3-5,7-8H,6H2,(H,20,21)
InChIKeyJOVHHNKWQWEGLR-UHFFFAOYSA-N
XLogP3.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid (CID 87350836) is 2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid is C#CCOc1cc(N(F)C(=O)c2sccc2C(=O)O)ccc1Cl.
What is the InChIKey of 2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid?
The InChIKey is JOVHHNKWQWEGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO4S/c1-2-6-22-12-8-9(3-4-11(12)16)18(17)14(19)13-10(15(20)21)5-7-23-13/h1,3-5,7-8H,6H2,(H,20,21).
What are the key properties of 2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid?
2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid has a molecular weight of 353.76 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-prop-2-ynoxyphenyl)-fluorocarbamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 87350836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).