ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C24H24ClNO4S — CID 4137197

IUPACethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C24H24ClNO4S/c1-5-29-24(28)21-20(17-9-7-6-8-10-17)16(4)31-23(21)26-22(27)15(3)30-19-12-11-18(25)13-14(19)2/h6-13,15H,5H2,1-4H3,(H,26,27)
InChIKeyLNQKIQGSZRWMGU-UHFFFAOYSA-N
MW457.98 g/mol
LogP6.27
Rot. Bonds7

About ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 4137197) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID4137197
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Nameethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C24H24ClNO4S/c1-5-29-24(28)21-20(17-9-7-6-8-10-17)16(4)31-23(21)26-22(27)15(3)30-19-12-11-18(25)13-14(19)2/h6-13,15H,5H2,1-4H3,(H,26,27)
InChIKeyLNQKIQGSZRWMGU-UHFFFAOYSA-N
XLogP6.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-carbamoyl-2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1294689
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 1295778
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4248539
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate
CID 5128620
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2787716
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241021
ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7905644
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 4137197) is ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2C)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is LNQKIQGSZRWMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-5-29-24(28)21-20(17-9-7-6-8-10-17)16(4)31-23(21)26-22(27)15(3)30-19-12-11-18(25)13-14(19)2/h6-13,15H,5H2,1-4H3,(H,26,27).
What are the key properties of ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 457.98 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4137197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).