3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C15H12FNO3S — CID 79690082

IUPAC3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C(=O)c1csc(C=CC(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO3S/c1-17(12-4-2-11(16)3-5-12)15(20)10-8-13(21-9-10)6-7-14(18)19/h2-9H,1H3,(H,18,19)
InChIKeyAFABOFUMLTUWJK-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.26
Rot. Bonds4

About 3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79690082) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79690082
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C(=O)c1csc(C=CC(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO3S/c1-17(12-4-2-11(16)3-5-12)15(20)10-8-13(21-9-10)6-7-14(18)19/h2-9H,1H3,(H,18,19)
InChIKeyAFABOFUMLTUWJK-UHFFFAOYSA-N
XLogP3.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79690082) is 3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is CN(C(=O)c1csc(C=CC(=O)O)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is AFABOFUMLTUWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c1-17(12-4-2-11(16)3-5-12)15(20)10-8-13(21-9-10)6-7-14(18)19/h2-9H,1H3,(H,18,19).
What are the key properties of 3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 305.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79690082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).