5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid

C17H19NO3S — CID 122110642

IUPAC5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C17H19NO3S/c1-11-4-6-12(7-5-11)17(2,3)16(21)18-10-13-8-9-14(22-13)15(19)20/h4-9H,10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyOPJDOIAXBSWKMW-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.35
Rot. Bonds5

About 5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110642) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110642
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C17H19NO3S/c1-11-4-6-12(7-5-11)17(2,3)16(21)18-10-13-8-9-14(22-13)15(19)20/h4-9H,10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyOPJDOIAXBSWKMW-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119165621
2-(4-aminophenyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]propanamide
CID 80556800
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110563
5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103261480
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110203
5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110702
5-[[(4-chlorobenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 11392290
N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 168950979
5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110529
5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
CID 107584230
5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110642) is 5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid is Cc1ccc(C(C)(C)C(=O)NCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is OPJDOIAXBSWKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11-4-6-12(7-5-11)17(2,3)16(21)18-10-13-8-9-14(22-13)15(19)20/h4-9H,10H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).