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

C21H25ClN2O5S — CID 1001343

IUPACmethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)c(C(=O)OC)c1C
InChIInChI=1S/C21H25ClN2O5S/c1-6-24(7-2)20(26)18-13(4)17(21(27)28-5)19(30-18)23-16(25)11-29-15-9-8-14(22)10-12(15)3/h8-10H,6-7,11H2,1-5H3,(H,23,25)
InChIKeyQXOZPHPXGHRSJB-UHFFFAOYSA-N
MW452.96 g/mol
LogP4.30
Rot. Bonds8

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

methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 1001343) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID1001343
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Namemethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)c(C(=O)OC)c1C
InChIInChI=1S/C21H25ClN2O5S/c1-6-24(7-2)20(26)18-13(4)17(21(27)28-5)19(30-18)23-16(25)11-29-15-9-8-14(22)10-12(15)3/h8-10H,6-7,11H2,1-5H3,(H,23,25)
InChIKeyQXOZPHPXGHRSJB-UHFFFAOYSA-N
XLogP4.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398
propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3562624
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3141707
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131038
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 3353111
methyl 2-[(2,5-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1220617
4-cyano-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131537
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 4620442
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 17063925
methyl 5-[(2-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3141663
methyl 2-[(3,4-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1359160
methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19655060

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 1001343) is methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is QXOZPHPXGHRSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-6-24(7-2)20(26)18-13(4)17(21(27)28-5)19(30-18)23-16(25)11-29-15-9-8-14(22)10-12(15)3/h8-10H,6-7,11H2,1-5H3,(H,23,25).
What are the key properties of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 452.96 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1001343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).