ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C22H27ClN2O5S — CID 1012398

IUPACethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C22H27ClN2O5S/c1-6-25(7-2)21(27)19-14(5)18(22(28)29-8-3)20(31-19)24-17(26)12-30-16-10-9-15(23)11-13(16)4/h9-11H,6-8,12H2,1-5H3,(H,24,26)
InChIKeyUXNRFNDNDWXMMF-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.69
Rot. Bonds9

About ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 1012398) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID1012398
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Nameethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C22H27ClN2O5S/c1-6-25(7-2)21(27)19-14(5)18(22(28)29-8-3)20(31-19)24-17(26)12-30-16-10-9-15(23)11-13(16)4/h9-11H,6-8,12H2,1-5H3,(H,24,26)
InChIKeyUXNRFNDNDWXMMF-UHFFFAOYSA-N
XLogP4.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1001343
propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3562624
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 17063925
ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17062107
ethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1271174
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3141707
ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3416227
4-cyano-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131537
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131038
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1038982
ethyl 2-[[2-(2,5-dichlorobenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3310311
2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 1012398) is ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is UXNRFNDNDWXMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-6-25(7-2)21(27)19-14(5)18(22(28)29-8-3)20(31-19)24-17(26)12-30-16-10-9-15(23)11-13(16)4/h9-11H,6-8,12H2,1-5H3,(H,24,26).
What are the key properties of ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 466.99 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1012398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).