diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate

C19H21ClN2O5S — CID 169489518

IUPACdiethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NCC(=O)Nc2ccccc2Cl)c(C(=O)OCC)c1C
InChIInChI=1S/C19H21ClN2O5S/c1-4-26-18(24)15-11(3)16(19(25)27-5-2)28-17(15)21-10-14(23)22-13-9-7-6-8-12(13)20/h6-9,21H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyWERQCNDVXZFDKV-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.11
Rot. Bonds8

About diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 169489518) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID169489518
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Namediethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NCC(=O)Nc2ccccc2Cl)c(C(=O)OCC)c1C
InChIInChI=1S/C19H21ClN2O5S/c1-4-26-18(24)15-11(3)16(19(25)27-5-2)28-17(15)21-10-14(23)22-13-9-7-6-8-12(13)20/h6-9,21H,4-5,10H2,1-3H3,(H,22,23)
InChIKeyWERQCNDVXZFDKV-UHFFFAOYSA-N
XLogP4.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
[2-(2-chloroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2339854
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-ethylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9105212
ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 8529629
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 5-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728070
diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4564046
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9099189
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42070530

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 169489518) is diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NCC(=O)Nc2ccccc2Cl)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is WERQCNDVXZFDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-4-26-18(24)15-11(3)16(19(25)27-5-2)28-17(15)21-10-14(23)22-13-9-7-6-8-12(13)20/h6-9,21H,4-5,10H2,1-3H3,(H,22,23).
What are the key properties of diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 424.91 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 169489518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).