3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C15H12FNO3S — CID 79692282

IUPAC3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2csc(C=CC(=O)O)c2)cc1F
InChIInChI=1S/C15H12FNO3S/c1-9-2-3-11(7-13(9)16)17-15(20)10-6-12(21-8-10)4-5-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyMCXHNDXLKQOIBN-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.55
Rot. Bonds4

About 3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79692282) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79692282
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2csc(C=CC(=O)O)c2)cc1F
InChIInChI=1S/C15H12FNO3S/c1-9-2-3-11(7-13(9)16)17-15(20)10-6-12(21-8-10)4-5-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyMCXHNDXLKQOIBN-UHFFFAOYSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.55
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-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683617
3-[4-[(2-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683843
3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684651
(E)-3-[4-[(3-fluoro-4-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 107595376
N-(3-fluoro-4-methylphenyl)-5-sulfamoylthiophene-3-carboxamide
CID 36650519
4-[(3-fluoro-4-methylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730089
3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692102
N-(3-fluoro-4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 9210715
3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690083
3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011726
3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105
3-(carbamoylamino)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9210618

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79692282) is 3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1ccc(NC(=O)c2csc(C=CC(=O)O)c2)cc1F.
What is the InChIKey of 3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MCXHNDXLKQOIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c1-9-2-3-11(7-13(9)16)17-15(20)10-6-12(21-8-10)4-5-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 305.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluoro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79692282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).