ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate

C24H26FNO5S — CID 88981494

IUPACethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate
SMILESC=CCCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OCC)c2cc1C)S(C)(=O)=O
InChIInChI=1S/C24H26FNO5S/c1-5-7-8-13-26(32(4,28)29)20-15-21-19(14-16(20)3)22(24(27)30-6-2)23(31-21)17-9-11-18(25)12-10-17/h5,9-12,14-15H,1,6-8,13H2,2-4H3
InChIKeyPYUBPTJHBWPOTF-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.46
Rot. Bonds9

About ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate

ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate (PubChem CID 88981494) has the molecular formula C24H26FNO5S and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate
PubChem CID88981494
Molecular FormulaC24H26FNO5S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Nameethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate
SMILESC=CCCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OCC)c2cc1C)S(C)(=O)=O
InChIInChI=1S/C24H26FNO5S/c1-5-7-8-13-26(32(4,28)29)20-15-21-19(14-16(20)3)22(24(27)30-6-2)23(31-21)17-9-11-18(25)12-10-17/h5,9-12,14-15H,1,6-8,13H2,2-4H3
InChIKeyPYUBPTJHBWPOTF-UHFFFAOYSA-N
XLogP5.46
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate 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

ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
CID 88981485
2-(4-fluorophenyl)-6-[3-hydroxypropyl(methylsulfonyl)amino]-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 123179356
ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate
CID 118241980
ethyl 2-(4-fluorophenyl)-6-[2-(N-methylanilino)ethyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxylate
CID 67394191
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378508
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-phenyl-1-benzofuran-3-carboxamide
CID 53378086
ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275354
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-methoxy-1-benzofuran-3-carboxylic acid
CID 91485078
ethyl 4-[[2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]butanoate
CID 123483126
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate (CID 88981494) is ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate is C=CCCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)OCC)c2cc1C)S(C)(=O)=O.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate?
The InChIKey is PYUBPTJHBWPOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5S/c1-5-7-8-13-26(32(4,28)29)20-15-21-19(14-16(20)3)22(24(27)30-6-2)23(31-21)17-9-11-18(25)12-10-17/h5,9-12,14-15H,1,6-8,13H2,2-4H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate?
ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 88981494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).