ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate

C17H20N2O3S — CID 10544569

IUPACethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2ccccc2)sc(C)c1C
InChIInChI=1S/C17H20N2O3S/c1-4-22-16(20)14-11(2)12(3)23-15(14)19-17(21)18-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H2,18,19,21)
InChIKeyATJDZUXZMMSARX-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.86
Rot. Bonds5

About ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate

ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 10544569) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID10544569
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2ccccc2)sc(C)c1C
InChIInChI=1S/C17H20N2O3S/c1-4-22-16(20)14-11(2)12(3)23-15(14)19-17(21)18-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H2,18,19,21)
InChIKeyATJDZUXZMMSARX-UHFFFAOYSA-N
XLogP3.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064615
ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 1019649
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122087605
ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 126118149
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 17061863
ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7565512
ethyl 2-[[2-(benzylamino)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817663
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 10544569) is ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2ccccc2)sc(C)c1C.
What is the InChIKey of ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ATJDZUXZMMSARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-22-16(20)14-11(2)12(3)23-15(14)19-17(21)18-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H2,18,19,21).
What are the key properties of ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 10544569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).