4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid

C10H13NO3S — CID 84691257

IUPAC4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(C)C(=O)NCc1csc(C(=O)O)c1
InChIInChI=1S/C10H13NO3S/c1-6(2)9(12)11-4-7-3-8(10(13)14)15-5-7/h3,5-6H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyCURHFOXLYJVMHL-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.72
Rot. Bonds4

About 4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid

4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 84691257) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid
PubChem CID84691257
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(C)C(=O)NCc1csc(C(=O)O)c1
InChIInChI=1S/C10H13NO3S/c1-6(2)9(12)11-4-7-3-8(10(13)14)15-5-7/h3,5-6H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyCURHFOXLYJVMHL-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(methoxycarbonylamino)methyl]thiophene-2-carboxylic acid
CID 84680930
N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide
CID 131134392
N-benzyl-2-methylpropanamide;methane
CID 160760567
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
N-[(3,5-difluorophenyl)methyl]-2-methylpropanamide
CID 58862460
N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 22954105
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
4-dodecylthiophene-2-carboxylic acid
CID 70496185
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923
4-[2-(2-fluoro-4-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid
CID 166289591

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid (CID 84691257) is 4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid is CC(C)C(=O)NCc1csc(C(=O)O)c1.
What is the InChIKey of 4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is CURHFOXLYJVMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-6(2)9(12)11-4-7-3-8(10(13)14)15-5-7/h3,5-6H,4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid?
4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropanoylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 84691257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).