ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate

C20H22Cl2N2O5S — CID 17063925

IUPACethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
SMILESCCCNC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C
InChIInChI=1S/C20H22Cl2N2O5S/c1-4-8-23-18(26)17-11(3)16(20(27)28-5-2)19(30-17)24-15(25)10-29-14-7-6-12(21)9-13(14)22/h6-7,9H,4-5,8,10H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyAKSUUBXDHSURLG-UHFFFAOYSA-N
MW473.38 g/mol
LogP4.70
Rot. Bonds9

About ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate (PubChem CID 17063925) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
PubChem CID17063925
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Nameethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
SMILESCCCNC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C
InChIInChI=1S/C20H22Cl2N2O5S/c1-4-8-23-18(26)17-11(3)16(20(27)28-5-2)19(30-17)24-15(25)10-29-14-7-6-12(21)9-13(14)22/h6-7,9H,4-5,8,10H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyAKSUUBXDHSURLG-UHFFFAOYSA-N
XLogP4.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17062107
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1038982
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398
2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694408
ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 126116200
methyl 5-[(2-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3141663
ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
CID 3641317
ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 2976622
ethyl 2-[[2-(2,5-dichlorobenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3310311
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1001343
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 4269855
4-cyano-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131537

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate (CID 17063925) is ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate is CCCNC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is AKSUUBXDHSURLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c1-4-8-23-18(26)17-11(3)16(20(27)28-5-2)19(30-17)24-15(25)10-29-14-7-6-12(21)9-13(14)22/h6-7,9H,4-5,8,10H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 473.38 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 17063925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).