diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C19H20ClNO6S — CID 985937

IUPACdiethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccccc2Cl)c(C(=O)OCC)c1C
InChIInChI=1S/C19H20ClNO6S/c1-4-25-18(23)15-11(3)16(19(24)26-5-2)28-17(15)21-14(22)10-27-13-9-7-6-8-12(13)20/h6-9H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyKIDPDNQHEGHWRJ-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.08
Rot. Bonds8

About diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 985937) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID985937
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC Namediethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccccc2Cl)c(C(=O)OCC)c1C
InChIInChI=1S/C19H20ClNO6S/c1-4-25-18(23)15-11(3)16(19(24)26-5-2)28-17(15)21-14(22)10-27-13-9-7-6-8-12(13)20/h6-9H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyKIDPDNQHEGHWRJ-UHFFFAOYSA-N
XLogP4.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4640583
Ethyl 5-acetyl-4-methyl-2-(2-phenoxyacetamido)thiophene-3-carboxylate
CID 1105822
Methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4190114
Methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4230544
Ethyl 5-acetyl-2-{[2-(2-fluorophenoxy)propanoyl]amino}-4-methylthiophene-3-carboxylate
CID 4414022
Methyl 6-ethyl-2-(2-phenoxyacetamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride
CID 24891892
Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[3-(4-methylphenoxy)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 24979042
Ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(2-methylphenoxy)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 24980276
Ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-ethoxyphenoxy)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 24981636
4-O-ethyl 2-O-methyl 5-[[2-(4-acetamidophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 164620751
methyl 2-{[(4-chloro-2-methylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1137502
Ethyl 5-(diethylcarbamoyl)-2-{[(4-methoxyphenoxy)acetyl]amino}-4-methylthiophene-3-carboxylate
CID 2949492

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 985937) is diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COc2ccccc2Cl)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is KIDPDNQHEGHWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c1-4-25-18(23)15-11(3)16(19(24)26-5-2)28-17(15)21-14(22)10-27-13-9-7-6-8-12(13)20/h6-9H,4-5,10H2,1-3H3,(H,21,22).
What are the key properties of diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 425.89 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 985937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).