[4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate

C22H18FNO3S — CID 55538756

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
SMILESO=C(Nc1ccc(OC(=O)C2(c3ccc(F)cc3)CCC2)cc1)c1cccs1
InChIInChI=1S/C22H18FNO3S/c23-16-6-4-15(5-7-16)22(12-2-13-22)21(26)27-18-10-8-17(9-11-18)24-20(25)19-3-1-14-28-19/h1,3-11,14H,2,12-13H2,(H,24,25)
InChIKeyYZEQIRYCMBLVHC-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.17
Rot. Bonds5

About [4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate

[4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate (PubChem CID 55538756) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
PubChem CID55538756
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
SMILESO=C(Nc1ccc(OC(=O)C2(c3ccc(F)cc3)CCC2)cc1)c1cccs1
InChIInChI=1S/C22H18FNO3S/c23-16-6-4-15(5-7-16)22(12-2-13-22)21(26)27-18-10-8-17(9-11-18)24-20(25)19-3-1-14-28-19/h1,3-11,14H,2,12-13H2,(H,24,25)
InChIKeyYZEQIRYCMBLVHC-UHFFFAOYSA-N
XLogP5.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 3-(4-fluorophenyl)propanoate
CID 35624176
N-[4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl]thiophene-2-carboxamide
CID 25239450
[4-(thiophene-2-carbonylamino)phenyl] 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
CID 39675902
N-[4-[2,3,5,6-tetrafluoro-4-[4-(thiophene-2-carbonylamino)phenoxy]phenoxy]phenyl]thiophene-2-carboxamide
CID 2307498
N-[4-[(1-aminocyclohexanecarbonyl)amino]phenyl]thiophene-2-carboxamide
CID 119309327
[4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 35625717
N-[4-[(1-hydroxycyclopentanecarbonyl)amino]phenyl]thiophene-2-carboxamide
CID 110911583
[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
N-(3,5-difluorophenyl)thiophene-2-carboxamide
CID 2986846
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]thiophene-2-carboxamide
CID 42266039

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate (CID 55538756) is [4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate is O=C(Nc1ccc(OC(=O)C2(c3ccc(F)cc3)CCC2)cc1)c1cccs1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is YZEQIRYCMBLVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO3S/c23-16-6-4-15(5-7-16)22(12-2-13-22)21(26)27-18-10-8-17(9-11-18)24-20(25)19-3-1-14-28-19/h1,3-11,14H,2,12-13H2,(H,24,25).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
[4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 55538756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).