ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate

C21H23NO4S — CID 1304537

IUPACethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2oc3cc(C)c(C)cc3c2C)sc(C)c1C
InChIInChI=1S/C21H23NO4S/c1-7-25-21(24)17-12(4)14(6)27-20(17)22-19(23)18-13(5)15-8-10(2)11(3)9-16(15)26-18/h8-9H,7H2,1-6H3,(H,22,23)
InChIKeyPJVMZJGWKGCWPL-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.47
Rot. Bonds4

About ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 1304537) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID1304537
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2oc3cc(C)c(C)cc3c2C)sc(C)c1C
InChIInChI=1S/C21H23NO4S/c1-7-25-21(24)17-12(4)14(6)27-20(17)22-19(23)18-13(5)15-8-10(2)11(3)9-16(15)26-18/h8-9H,7H2,1-6H3,(H,22,23)
InChIKeyPJVMZJGWKGCWPL-UHFFFAOYSA-N
XLogP5.47
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19241145
ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4500489
ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241228
ethyl 4,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 896051
ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 17020686
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902176
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 2-[[2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 20999821
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4500170
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate (CID 1304537) is ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2oc3cc(C)c(C)cc3c2C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is PJVMZJGWKGCWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-7-25-21(24)17-12(4)14(6)27-20(17)22-19(23)18-13(5)15-8-10(2)11(3)9-16(15)26-18/h8-9H,7H2,1-6H3,(H,22,23).
What are the key properties of ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1304537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).