3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid

C22H21NO4S — CID 91024180

IUPAC3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid
SMILESCOC(C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C22H21NO4S/c1-13-9-10-16(14(2)11-13)19(27-3)21(24)23-17-12-18(28-20(17)22(25)26)15-7-5-4-6-8-15/h4-12,19H,1-3H3,(H,23,24)(H,25,26)
InChIKeyQYUALMBPRWMNAA-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.06
Rot. Bonds6

About 3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid

3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 91024180) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID91024180
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid
SMILESCOC(C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C22H21NO4S/c1-13-9-10-16(14(2)11-13)19(27-3)21(24)23-17-12-18(28-20(17)22(25)26)15-7-5-4-6-8-15/h4-12,19H,1-3H3,(H,23,24)(H,25,26)
InChIKeyQYUALMBPRWMNAA-UHFFFAOYSA-N
XLogP5.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate
CID 59871706
5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853692
3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 53470422
5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853701
3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid
CID 118732852
3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxamide
CID 20775712
3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 90950972
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 118732843
3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 20775718
N-(2-amino-4-methylphenyl)-2-methoxy-2-phenylacetamide
CID 62099409
N-(2-acetamido-5-methylphenyl)-2-methoxy-2-phenylacetamide
CID 75475764

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid (CID 91024180) is 3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid is COC(C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is QYUALMBPRWMNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-13-9-10-16(14(2)11-13)19(27-3)21(24)23-17-12-18(28-20(17)22(25)26)15-7-5-4-6-8-15/h4-12,19H,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid?
3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 91024180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).