ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

C21H23NO4S — CID 19241145

IUPACethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2oc3ccc(CC)cc3c2C)sc(C)c1C
InChIInChI=1S/C21H23NO4S/c1-6-14-8-9-16-15(10-14)12(4)18(26-16)19(23)22-20-17(21(24)25-7-2)11(3)13(5)27-20/h8-10H,6-7H2,1-5H3,(H,22,23)
InChIKeyJHVXHRQZCAITAC-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.41
Rot. Bonds5

About ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19241145) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19241145
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2oc3ccc(CC)cc3c2C)sc(C)c1C
InChIInChI=1S/C21H23NO4S/c1-6-14-8-9-16-15(10-14)12(4)18(26-16)19(23)22-20-17(21(24)25-7-2)11(3)13(5)27-20/h8-10H,6-7H2,1-5H3,(H,22,23)
InChIKeyJHVXHRQZCAITAC-UHFFFAOYSA-N
XLogP5.41
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241228
ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1304537
ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 19241164
ethyl 4,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 896051
5-ethyl-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 19241055
5-ethyl-N-(2-ethylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 19241076
2-methylpropyl 4-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]benzoate
CID 19241107
5-ethyl-N-(3-iodophenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 1248180
ethyl 5-chloro-4-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxybenzoate
CID 19241249
N-tert-butyl-5-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 19241054
5-ethyl-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 19241218
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 19241145) is ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2oc3ccc(CC)cc3c2C)sc(C)c1C.
What is the InChIKey of ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JHVXHRQZCAITAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-6-14-8-9-16-15(10-14)12(4)18(26-16)19(23)22-20-17(21(24)25-7-2)11(3)13(5)27-20/h8-10H,6-7H2,1-5H3,(H,22,23).
What are the key properties of ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19241145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).