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

C15H12FNO3S — CID 77007155

IUPAC3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H12FNO3S/c16-12-4-1-10(2-5-12)9-17-15(20)14-11(7-8-21-14)3-6-13(18)19/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyJVOUYXAYLYNSFM-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.91
Rot. Bonds5

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

3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007155) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77007155
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H12FNO3S/c16-12-4-1-10(2-5-12)9-17-15(20)14-11(7-8-21-14)3-6-13(18)19/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyJVOUYXAYLYNSFM-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(pyridin-3-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007290
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115521958
3-[2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018568
3-[2-[(2-methylpyrimidin-4-yl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007542
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 104765280
3-[2-[(2-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007163
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106342223
(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77007155) is 3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is JVOUYXAYLYNSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-12-4-1-10(2-5-12)9-17-15(20)14-11(7-8-21-14)3-6-13(18)19/h1-8H,9H2,(H,17,20)(H,18,19).
What are the key properties of 3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).