methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C20H20N2O8S — CID 2977261

IUPACmethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)C(=O)Nc1sc(C(=O)Nc2ccccc2C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C20H20N2O8S/c1-5-30-20(27)16(24)22-17-13(19(26)29-4)10(2)14(31-17)15(23)21-12-9-7-6-8-11(12)18(25)28-3/h6-9H,5H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyDMBPNIGIRNTRTB-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.38
Rot. Bonds6

About methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 2977261) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID2977261
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Namemethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)C(=O)Nc1sc(C(=O)Nc2ccccc2C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C20H20N2O8S/c1-5-30-20(27)16(24)22-17-13(19(26)29-4)10(2)14(31-17)15(23)21-12-9-7-6-8-11(12)18(25)28-3/h6-9H,5H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyDMBPNIGIRNTRTB-UHFFFAOYSA-N
XLogP2.38
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-fluorobenzoyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065098
methyl 2-(cyclohexanecarbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064247
methyl 5-[(2-ethoxyphenyl)carbamoyl]-2-[(2-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1131172
methyl 2-(cyclopropanecarbonylamino)-5-[(2-ethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130862
ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17064269
methyl 5-[(2-ethoxyphenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1131600
methyl 2-[(2-methoxybenzoyl)amino]-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131134
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17062582
methyl 5-[(2-ethoxyphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1130816
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063855
ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1123345
ethyl 2-(cyclopropanecarbonylamino)-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1092221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 2977261) is methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)C(=O)Nc1sc(C(=O)Nc2ccccc2C(=O)OC)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is DMBPNIGIRNTRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-5-30-20(27)16(24)22-17-13(19(26)29-4)10(2)14(31-17)15(23)21-12-9-7-6-8-11(12)18(25)28-3/h6-9H,5H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2977261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).