tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate

C22H22FNO5S — CID 11350935

IUPACtert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate
SMILESCC(NC(=O)C1OC(=O)C(c2ccc(F)cc2)=C1c1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H22FNO5S/c1-12(20(26)29-22(2,3)4)24-19(25)18-17(15-6-5-11-30-15)16(21(27)28-18)13-7-9-14(23)10-8-13/h5-12,18H,1-4H3,(H,24,25)
InChIKeyNAHZSLPPXZVEPW-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate

tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate (PubChem CID 11350935) has the molecular formula C22H22FNO5S and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate
PubChem CID11350935
Molecular FormulaC22H22FNO5S
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC Nametert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate
SMILESCC(NC(=O)C1OC(=O)C(c2ccc(F)cc2)=C1c1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H22FNO5S/c1-12(20(26)29-22(2,3)4)24-19(25)18-17(15-6-5-11-30-15)16(21(27)28-18)13-7-9-14(23)10-8-13/h5-12,18H,1-4H3,(H,24,25)
InChIKeyNAHZSLPPXZVEPW-UHFFFAOYSA-N
XLogP3.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate 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 tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate (CID 11350935) is tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate is CC(NC(=O)C1OC(=O)C(c2ccc(F)cc2)=C1c1cccs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate?
The InChIKey is NAHZSLPPXZVEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5S/c1-12(20(26)29-22(2,3)4)24-19(25)18-17(15-6-5-11-30-15)16(21(27)28-18)13-7-9-14(23)10-8-13/h5-12,18H,1-4H3,(H,24,25).
What are the key properties of tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate?
tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate has a molecular weight of 431.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-fluorophenyl)-5-oxo-3-thiophen-2-yl-2H-furan-2-carbonyl]amino]propanoate is sourced from PubChem (CID 11350935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).