ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate

C20H22N2O6S — CID 17062582

IUPACethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)C(=O)Nc1sc(C(=O)Nc2cccc(C)c2)c(C)c1C(=O)OCC
InChIInChI=1S/C20H22N2O6S/c1-5-27-19(25)14-12(4)15(16(23)21-13-9-7-8-11(3)10-13)29-18(14)22-17(24)20(26)28-6-2/h7-10H,5-6H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyFGUYWLSBMDCNON-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate

ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate (PubChem CID 17062582) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
PubChem CID17062582
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)C(=O)Nc1sc(C(=O)Nc2cccc(C)c2)c(C)c1C(=O)OCC
InChIInChI=1S/C20H22N2O6S/c1-5-27-19(25)14-12(4)15(16(23)21-13-9-7-8-11(3)10-13)29-18(14)22-17(24)20(26)28-6-2/h7-10H,5-6H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyFGUYWLSBMDCNON-UHFFFAOYSA-N
XLogP3.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17064818
ethyl 2-[(2-chloroacetyl)amino]-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3116107
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3132453
ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061989
ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17064269
ethyl 4,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 7939432
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2977261
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131035
ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911377
methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1130983
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate (CID 17062582) is ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate is CCOC(=O)C(=O)Nc1sc(C(=O)Nc2cccc(C)c2)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
The InChIKey is FGUYWLSBMDCNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-5-27-19(25)14-12(4)15(16(23)21-13-9-7-8-11(3)10-13)29-18(14)22-17(24)20(26)28-6-2/h7-10H,5-6H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 17062582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).