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

C26H25NO4S — CID 19241228

IUPACethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2oc3ccc(CC)cc3c2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H25NO4S/c1-5-17-12-13-20-19(14-17)15(3)23(31-20)24(28)27-25-22(26(29)30-6-2)21(16(4)32-25)18-10-8-7-9-11-18/h7-14H,5-6H2,1-4H3,(H,27,28)
InChIKeyMBMYVJRXVLJGEA-UHFFFAOYSA-N
MW447.56 g/mol
LogP6.77
Rot. Bonds6

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

ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19241228) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19241228
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Nameethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2oc3ccc(CC)cc3c2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H25NO4S/c1-5-17-12-13-20-19(14-17)15(3)23(31-20)24(28)27-25-22(26(29)30-6-2)21(16(4)32-25)18-10-8-7-9-11-18/h7-14H,5-6H2,1-4H3,(H,27,28)
InChIKeyMBMYVJRXVLJGEA-UHFFFAOYSA-N
XLogP6.77
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19241145
5-ethyl-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 19241218
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241021
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 19241164
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
5-ethyl-N-(2-ethylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 19241076
ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1304537
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 3906298
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
N-(1,3-benzothiazol-2-yl)-5-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 19241153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19241228) is ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2oc3ccc(CC)cc3c2C)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is MBMYVJRXVLJGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-5-17-12-13-20-19(14-17)15(3)23(31-20)24(28)27-25-22(26(29)30-6-2)21(16(4)32-25)18-10-8-7-9-11-18/h7-14H,5-6H2,1-4H3,(H,27,28).
What are the key properties of ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 6.77, 6 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]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19241228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).