ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate

C24H25NO6S — CID 118241980

IUPACethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate
SMILESC=CCN(c1cc2oc(-c3ccc(C)cc3)c(C(=O)OCC)c2cc1C(C)=O)S(C)(=O)=O
InChIInChI=1S/C24H25NO6S/c1-6-12-25(32(5,28)29)20-14-21-19(13-18(20)16(4)26)22(24(27)30-7-2)23(31-21)17-10-8-15(3)9-11-17/h6,8-11,13-14H,1,7,12H2,2-5H3
InChIKeyUAJLEWOCSKEVPK-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.74
Rot. Bonds8

About ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate

ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate (PubChem CID 118241980) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate
PubChem CID118241980
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Nameethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate
SMILESC=CCN(c1cc2oc(-c3ccc(C)cc3)c(C(=O)OCC)c2cc1C(C)=O)S(C)(=O)=O
InChIInChI=1S/C24H25NO6S/c1-6-12-25(32(5,28)29)20-14-21-19(13-18(20)16(4)26)22(24(27)30-7-2)23(31-21)17-10-8-15(3)9-11-17/h6,8-11,13-14H,1,7,12H2,2-5H3
InChIKeyUAJLEWOCSKEVPK-UHFFFAOYSA-N
XLogP4.74
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-fluorophenyl)-5-methyl-6-[methylsulfonyl(pent-4-enyl)amino]-1-benzofuran-3-carboxylate
CID 88981494
ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
CID 88981485
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
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
methyl 4-[[[3-(methylcarbamoyl)-2-(4-methylphenyl)-5-phenyl-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate
CID 159026185
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105
ethyl 2-[[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]acetyl]-methylamino]acetate
CID 158856355
N-methoxy-6-[methyl(methylsulfonyl)amino]-2,5-bis(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 159507195
ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
CID 122573415

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate (CID 118241980) is ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate is C=CCN(c1cc2oc(-c3ccc(C)cc3)c(C(=O)OCC)c2cc1C(C)=O)S(C)(=O)=O.
What is the InChIKey of ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate?
The InChIKey is UAJLEWOCSKEVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-6-12-25(32(5,28)29)20-14-21-19(13-18(20)16(4)26)22(24(27)30-7-2)23(31-21)17-10-8-15(3)9-11-17/h6,8-11,13-14H,1,7,12H2,2-5H3.
What are the key properties of ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate?
ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(4-methylphenyl)-6-[methylsulfonyl(prop-2-enyl)amino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 118241980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).