methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate

C23H30FNO3S — CID 3309091

IUPACmethyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
SMILESCCCCCCCCCCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C23H30FNO3S/c1-3-4-5-6-7-8-9-10-11-20(26)25-22-21(23(27)28-2)19(16-29-22)17-12-14-18(24)15-13-17/h12-16H,3-11H2,1-2H3,(H,25,26)
InChIKeyREBQGSKCFSGFSB-UHFFFAOYSA-N
MW419.56 g/mol
LogP6.81
Rot. Bonds12

About methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate

methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate (PubChem CID 3309091) has the molecular formula C23H30FNO3S and a molecular weight of 419.56 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
PubChem CID3309091
Molecular FormulaC23H30FNO3S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC Namemethyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
SMILESCCCCCCCCCCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C23H30FNO3S/c1-3-4-5-6-7-8-9-10-11-20(26)25-22-21(23(27)28-2)19(16-29-22)17-12-14-18(24)15-13-17/h12-16H,3-11H2,1-2H3,(H,25,26)
InChIKeyREBQGSKCFSGFSB-UHFFFAOYSA-N
XLogP6.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
methyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)propanoylamino]thiophene-3-carboxylate
CID 3544782
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 4-(4-fluorophenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 3523738

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate (CID 3309091) is methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate is CCCCCCCCCCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate?
The InChIKey is REBQGSKCFSGFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO3S/c1-3-4-5-6-7-8-9-10-11-20(26)25-22-21(23(27)28-2)19(16-29-22)17-12-14-18(24)15-13-17/h12-16H,3-11H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate?
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate has a molecular weight of 419.56 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 3309091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).