ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate

C21H24N2O8S — CID 17064269

IUPACethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)C(=O)Nc1sc(C(=O)Nc2cc(OC)ccc2OC)c(C)c1C(=O)OCC
InChIInChI=1S/C21H24N2O8S/c1-6-30-20(26)15-11(3)16(32-19(15)23-18(25)21(27)31-7-2)17(24)22-13-10-12(28-4)8-9-14(13)29-5/h8-10H,6-7H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyPYRBQWRRSOAQQQ-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.00
Rot. Bonds8

About ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 17064269) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID17064269
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Nameethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)C(=O)Nc1sc(C(=O)Nc2cc(OC)ccc2OC)c(C)c1C(=O)OCC
InChIInChI=1S/C21H24N2O8S/c1-6-30-20(26)15-11(3)16(32-19(15)23-18(25)21(27)31-7-2)17(24)22-13-10-12(28-4)8-9-14(13)29-5/h8-10H,6-7H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyPYRBQWRRSOAQQQ-UHFFFAOYSA-N
XLogP3.00
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17063292
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166
methyl 2-(butanoylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063919
ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
methyl 2-benzamido-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064928
methyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064901
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17062582
methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2977261
ethyl 2-(cyclopropanecarbonylamino)-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1092221
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 1038818
ethyl 5-[(2-fluorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2167789

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate (CID 17064269) is ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)C(=O)Nc1sc(C(=O)Nc2cc(OC)ccc2OC)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is PYRBQWRRSOAQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-6-30-20(26)15-11(3)16(32-19(15)23-18(25)21(27)31-7-2)17(24)22-13-10-12(28-4)8-9-14(13)29-5/h8-10H,6-7H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17064269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).