3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid

C15H12FNO3S — CID 76907657

IUPAC3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(F)c(CNC(=O)c2cccs2)c1
InChIInChI=1S/C15H12FNO3S/c16-12-5-3-10(4-6-14(18)19)8-11(12)9-17-15(20)13-2-1-7-21-13/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyCZHQWFLWONSIEP-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.91
Rot. Bonds5

About 3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid

3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 76907657) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID76907657
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(F)c(CNC(=O)c2cccs2)c1
InChIInChI=1S/C15H12FNO3S/c16-12-5-3-10(4-6-14(18)19)8-11(12)9-17-15(20)13-2-1-7-21-13/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyCZHQWFLWONSIEP-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'}

Analyze 3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(2,2-dimethylbutanoylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76953560
3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76909883
3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid
CID 76907547
(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 103166336
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76907780
(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949674
N-[(2-hydroxyphenyl)methyl]thiophene-2-carboxamide
CID 25105717
3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 77017168
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
N-benzylthiophene-2-carboxamide
CID 574227
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid (CID 76907657) is 3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(F)c(CNC(=O)c2cccs2)c1.
What is the InChIKey of 3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is CZHQWFLWONSIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-12-5-3-10(4-6-14(18)19)8-11(12)9-17-15(20)13-2-1-7-21-13/h1-8H,9H2,(H,17,20)(H,18,19).
What are the key properties of 3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid?
3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]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-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).