5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid

C16H17NO3S — CID 122110529

IUPAC5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)c1ccc(C(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C16H17NO3S/c1-10(2)11-3-5-12(6-4-11)15(18)17-9-13-7-8-14(21-13)16(19)20/h3-8,10H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPQAWOSLAZYBXHJ-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.50
Rot. Bonds5

About 5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110529) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110529
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)c1ccc(C(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C16H17NO3S/c1-10(2)11-3-5-12(6-4-11)15(18)17-9-13-7-8-14(21-13)16(19)20/h3-8,10H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPQAWOSLAZYBXHJ-UHFFFAOYSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(4-chlorobenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 11392290
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110563
5-[[[4-(2-methoxyethoxy)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110606
N-[(5-acetylthiophen-2-yl)methyl]benzamide
CID 102052136
5-[[[4-(2-methoxyethylsulfonyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110719
5-[[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110541
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid
CID 122110661
5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103245719
5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
5-[[[3-(2-methoxyethoxy)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110764

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid (CID 122110529) is 5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid is CC(C)c1ccc(C(=O)NCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is PQAWOSLAZYBXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10(2)11-3-5-12(6-4-11)15(18)17-9-13-7-8-14(21-13)16(19)20/h3-8,10H,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).