ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate

C18H20N2O4S — CID 126118149

IUPACethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(C)=O)c(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C18H20N2O4S/c1-4-24-18(23)15-11(2)14(17(25-15)20-12(3)21)16(22)19-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyDADNWLNCRDFCQO-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.12
Rot. Bonds6

About ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate

ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate (PubChem CID 126118149) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate
PubChem CID126118149
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Nameethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(C)=O)c(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C18H20N2O4S/c1-4-24-18(23)15-11(2)14(17(25-15)20-12(3)21)16(22)19-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyDADNWLNCRDFCQO-UHFFFAOYSA-N
XLogP3.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 126116200
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064615
ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 17061863
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate
CID 126121893
ethyl 5-(benzylcarbamoyl)-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17065063
ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate
CID 7521366
ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 10544569
benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate
CID 167489003
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate (CID 126118149) is ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(C)=O)c(C(=O)NCc2ccccc2)c1C.
What is the InChIKey of ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate?
The InChIKey is DADNWLNCRDFCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-4-24-18(23)15-11(2)14(17(25-15)20-12(3)21)16(22)19-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate?
ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 126118149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).