5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid

C17H19NO4S — CID 122110463

IUPAC5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(CC(C)C(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C17H19NO4S/c1-11(9-12-3-5-13(22-2)6-4-12)16(19)18-10-14-7-8-15(23-14)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYURZPKVYDABHER-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.95
Rot. Bonds7

About 5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110463) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110463
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(CC(C)C(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C17H19NO4S/c1-11(9-12-3-5-13(22-2)6-4-12)16(19)18-10-14-7-8-15(23-14)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyYURZPKVYDABHER-UHFFFAOYSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258542
5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110538
5-[[(3-cyclopentyl-2-methylpropanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110600
N-[(4-aminopyrimidin-2-yl)methyl]-3-(4-methoxyphenyl)-2-methylpropanamide
CID 126778756
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
N-[(5-benzoylthiophen-2-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 90612901
5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110496
5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110632
5-ethyl-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 47114692
5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308
5-[[(4-propan-2-ylbenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110529

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110463) is 5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid is COc1ccc(CC(C)C(=O)NCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is YURZPKVYDABHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11(9-12-3-5-13(22-2)6-4-12)16(19)18-10-14-7-8-15(23-14)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).