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

C18H21NO4S — CID 122110632

IUPAC5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCOc1ccccc1CC(C)CC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C18H21NO4S/c1-12(9-13-5-3-4-6-15(13)23-2)10-17(20)19-11-14-7-8-16(24-14)18(21)22/h3-8,12H,9-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZMRSYEFROQRYNQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.34
Rot. Bonds8

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

5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110632) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110632
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCOc1ccccc1CC(C)CC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C18H21NO4S/c1-12(9-13-5-3-4-6-15(13)23-2)10-17(20)19-11-14-7-8-16(24-14)18(21)22/h3-8,12H,9-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZMRSYEFROQRYNQ-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,5-dimethylhexanoylamino)methyl]thiophene-2-carboxylic acid
CID 122110661
4-(2-methoxyphenyl)-3-methyl-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119445159
N-[(2S)-1-aminopropan-2-yl]-4-(2-methoxyphenyl)-3-methylbutanamide
CID 120504695
5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110538
5-[3-(2-methoxyphenyl)propanoylamino]thiophene-2-carboxylic acid
CID 43474464
4-(2-methoxyphenyl)-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119449852
3-amino-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 24698834
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46644557
N-[(5-benzoylthiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90612947
N-[1-(aminomethyl)cyclopentyl]-4-(2-methoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119565114
5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110496
N-(4-aminocyclohexyl)-4-(2-methoxyphenyl)-3-methylbutanamide
CID 119474760

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110632) is 5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid is COc1ccccc1CC(C)CC(=O)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ZMRSYEFROQRYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12(9-13-5-3-4-6-15(13)23-2)10-17(20)19-11-14-7-8-16(24-14)18(21)22/h3-8,12H,9-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(2-methoxyphenyl)-3-methylbutanoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).