3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C15H12FNO3S — CID 76907094

IUPAC3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCc2cccc(F)c2)s1
InChIInChI=1S/C15H12FNO3S/c16-11-3-1-2-10(8-11)9-17-15(20)13-6-4-12(21-13)5-7-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyMSDOZYNNPDIQPF-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.91
Rot. Bonds5

About 3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76907094) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76907094
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCc2cccc(F)c2)s1
InChIInChI=1S/C15H12FNO3S/c16-11-3-1-2-10(8-11)9-17-15(20)13-6-4-12(21-13)5-7-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyMSDOZYNNPDIQPF-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-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907200
3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906313
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907015
3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906343
(E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375248
5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 46083037
(E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 106295453
3-[5-[(5-methylpyrazin-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950586
4-chloro-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 144538905
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971487
3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76907094) is 3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)NCc2cccc(F)c2)s1.
What is the InChIKey of 3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MSDOZYNNPDIQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-11-3-1-2-10(8-11)9-17-15(20)13-6-4-12(21-13)5-7-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19).
What are the key properties of 3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-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-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76907094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).