ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate

C20H22N2O6S — CID 7521366

IUPACethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCc2ccccc2)c(C(=O)NC(=O)OC)c1C
InChIInChI=1S/C20H22N2O6S/c1-4-28-19(25)16-12(2)15(17(24)22-20(26)27-3)18(29-16)21-14(23)11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,21,23)(H,22,24,26)
InChIKeyIIEUPLXXFUMIIB-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.30
Rot. Bonds7

About ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate

ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate (PubChem CID 7521366) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate
PubChem CID7521366
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nameethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCc2ccccc2)c(C(=O)NC(=O)OC)c1C
InChIInChI=1S/C20H22N2O6S/c1-4-28-19(25)16-12(2)15(17(24)22-20(26)27-3)18(29-16)21-14(23)11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,21,23)(H,22,24,26)
InChIKeyIIEUPLXXFUMIIB-UHFFFAOYSA-N
XLogP3.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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

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Related Compounds

ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate
CID 28694305
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1123323
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-(pentanoylamino)thiophene-2-carboxylate
CID 7521382
ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 41099798
ethyl 4-(ethoxycarbonylcarbamoyl)-5-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41099914
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 41028477
ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 126118149
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
CID 7521374

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate (CID 7521366) is ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCc2ccccc2)c(C(=O)NC(=O)OC)c1C.
What is the InChIKey of ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate?
The InChIKey is IIEUPLXXFUMIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-4-28-19(25)16-12(2)15(17(24)22-20(26)27-3)18(29-16)21-14(23)11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,21,23)(H,22,24,26).
What are the key properties of ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate?
ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 7521366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).