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

C21H20N2O4S — CID 19241164

IUPACethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2oc3ccc(CC)cc3c2C)c(C#N)c1C
InChIInChI=1S/C21H20N2O4S/c1-5-13-7-8-16-14(9-13)11(3)17(27-16)19(24)23-20-15(10-22)12(4)18(28-20)21(25)26-6-2/h7-9H,5-6H2,1-4H3,(H,23,24)
InChIKeyCWGXEFHIUDZKOL-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.97
Rot. Bonds5

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

ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 19241164) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID19241164
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2oc3ccc(CC)cc3c2C)c(C#N)c1C
InChIInChI=1S/C21H20N2O4S/c1-5-13-7-8-16-14(9-13)11(3)17(27-16)19(24)23-20-15(10-22)12(4)18(28-20)21(25)26-6-2/h7-9H,5-6H2,1-4H3,(H,23,24)
InChIKeyCWGXEFHIUDZKOL-UHFFFAOYSA-N
XLogP4.97
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

Isopropyl 2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 673536
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-benzofuran-2-carboxamide
CID 2439735
Methyl 2-(2-furoylamino)-4-phenyl-3-thiophenecarboxylate
CID 703868
Ethyl 2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 721497
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-benzofuran-2-carboxamide
CID 2787471
[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 4013656
methyl 2-({[5-(propan-2-yl)-1-benzofuran-3-yl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16012829
Ethyl 4-cyano-5-(4-ethoxybenzamido)-3-methylthiophene-2-carboxylate
CID 1220545
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 1246228
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide
CID 2163365
[2-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2462752
[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 4045215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate (CID 19241164) is ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2oc3ccc(CC)cc3c2C)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is CWGXEFHIUDZKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-5-13-7-8-16-14(9-13)11(3)17(27-16)19(24)23-20-15(10-22)12(4)18(28-20)21(25)26-6-2/h7-9H,5-6H2,1-4H3,(H,23,24).
What are the key properties of ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 19241164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).