5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid

C16H18N2O3S — CID 122110203

IUPAC5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)O)s2)nc1
InChIInChI=1S/C16H18N2O3S/c1-16(2,3)10-4-6-12(17-8-10)14(19)18-9-11-5-7-13(22-11)15(20)21/h4-8H,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRNJIFIVNTZMBAS-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.07
Rot. Bonds4

About 5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110203) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110203
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)O)s2)nc1
InChIInChI=1S/C16H18N2O3S/c1-16(2,3)10-4-6-12(17-8-10)14(19)18-9-11-5-7-13(22-11)15(20)21/h4-8H,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRNJIFIVNTZMBAS-UHFFFAOYSA-N
XLogP3.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110563
5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 122107716
5-[[(4-chlorobenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 11392290
5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110642
5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110529
5-[[[4-(2-methoxyethoxy)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110606
5-tert-butyl-N-hydroxypyridine-2-carboxamide
CID 155087996
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-amino-N-[(5-methylthiophen-2-yl)methyl]pyridine-2-carboxamide
CID 81317234
5-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122111081
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]pyridine-2-carboxamide
CID 62998517

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid (CID 122110203) is 5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)O)s2)nc1.
What is the InChIKey of 5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is RNJIFIVNTZMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-16(2,3)10-4-6-12(17-8-10)14(19)18-9-11-5-7-13(22-11)15(20)21/h4-8H,9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).