5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid

C24H21FN2O3S — CID 138692747

IUPAC5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid
SMILESC=C/C=C(/c1ccc(NC(=O)Nc2cc(C)ccc2F)cc1)c1sc(C(=O)O)cc1C
InChIInChI=1S/C24H21FN2O3S/c1-4-5-18(22-15(3)13-21(31-22)23(28)29)16-7-9-17(10-8-16)26-24(30)27-20-12-14(2)6-11-19(20)25/h4-13H,1H2,2-3H3,(H,28,29)(H2,26,27,30)/b18-5-
InChIKeyCHRRELYTVDCESN-DVZOWYKESA-N
MW436.51 g/mol
LogP6.46
Rot. Bonds6

About 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid

5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 138692747) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid
PubChem CID138692747
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid
SMILESC=C/C=C(/c1ccc(NC(=O)Nc2cc(C)ccc2F)cc1)c1sc(C(=O)O)cc1C
InChIInChI=1S/C24H21FN2O3S/c1-4-5-18(22-15(3)13-21(31-22)23(28)29)16-7-9-17(10-8-16)26-24(30)27-20-12-14(2)6-11-19(20)25/h4-13H,1H2,2-3H3,(H,28,29)(H2,26,27,30)/b18-5-
InChIKeyCHRRELYTVDCESN-DVZOWYKESA-N
XLogP6.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid (CID 138692747) is 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid is C=C/C=C(/c1ccc(NC(=O)Nc2cc(C)ccc2F)cc1)c1sc(C(=O)O)cc1C.
What is the InChIKey of 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is CHRRELYTVDCESN-DVZOWYKESA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-4-5-18(22-15(3)13-21(31-22)23(28)29)16-7-9-17(10-8-16)26-24(30)27-20-12-14(2)6-11-19(20)25/h4-13H,1H2,2-3H3,(H,28,29)(H2,26,27,30)/b18-5-.
What are the key properties of 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid?
5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 6.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-1-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]buta-1,3-dienyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 138692747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).