ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C21H26ClN3O4S — CID 42914039

IUPACethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNC(C)c2ccccc2Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H26ClN3O4S/c1-6-29-21(28)17-12(2)18(20(27)25(4)5)30-19(17)24-16(26)11-23-13(3)14-9-7-8-10-15(14)22/h7-10,13,23H,6,11H2,1-5H3,(H,24,26)
InChIKeySSCGTDYDTOGKDU-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.88
Rot. Bonds8

About ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 42914039) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID42914039
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Nameethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNC(C)c2ccccc2Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H26ClN3O4S/c1-6-29-21(28)17-12(2)18(20(27)25(4)5)30-19(17)24-16(26)11-23-13(3)14-9-7-8-10-15(14)22/h7-10,13,23H,6,11H2,1-5H3,(H,24,26)
InChIKeySSCGTDYDTOGKDU-UHFFFAOYSA-N
XLogP3.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-ethylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9105212
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2684406
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
ethyl 2-[[2-(2,5-dichlorobenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3310311
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463
ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 26196881
diethyl 5-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 8919026
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate
CID 7027552

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 42914039) is ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNC(C)c2ccccc2Cl)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is SSCGTDYDTOGKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-6-29-21(28)17-12(2)18(20(27)25(4)5)30-19(17)24-16(26)11-23-13(3)14-9-7-8-10-15(14)22/h7-10,13,23H,6,11H2,1-5H3,(H,24,26).
What are the key properties of ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 451.98 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(2-chlorophenyl)ethylamino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 42914039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).