methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

C24H25NO4S — CID 2241891

IUPACmethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C24H25NO4S/c1-14-6-9-20(17(4)10-14)29-12-21(26)25-23-22(24(27)28-5)19(13-30-23)18-8-7-15(2)16(3)11-18/h6-11,13H,12H2,1-5H3,(H,25,26)
InChIKeyDLBVQXMQLPVWJC-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.45
Rot. Bonds6

About methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 2241891) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID2241891
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Namemethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C24H25NO4S/c1-14-6-9-20(17(4)10-14)29-12-21(26)25-23-22(24(27)28-5)19(13-30-23)18-8-7-15(2)16(3)11-18/h6-11,13H,12H2,1-5H3,(H,25,26)
InChIKeyDLBVQXMQLPVWJC-UHFFFAOYSA-N
XLogP5.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.45
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

methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 2241885
methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241903
methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199946
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227739
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
methyl 4-(3,4-dimethylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2241808
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19199901
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227730
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218177
methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19204802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (CID 2241891) is methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)COc1ccc(C)cc1C.
What is the InChIKey of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is DLBVQXMQLPVWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-14-6-9-20(17(4)10-14)29-12-21(26)25-23-22(24(27)28-5)19(13-30-23)18-8-7-15(2)16(3)11-18/h6-11,13H,12H2,1-5H3,(H,25,26).
What are the key properties of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 423.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2241891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).