3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid

C19H21NO4S — CID 150537693

IUPAC3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)C(=O)NC(=O)c1cccc(CCc2ccsc2C(=O)O)c1
InChIInChI=1S/C19H21NO4S/c1-19(2,3)18(24)20-16(21)14-6-4-5-12(11-14)7-8-13-9-10-25-15(13)17(22)23/h4-6,9-11H,7-8H2,1-3H3,(H,22,23)(H,20,21,24)
InChIKeyIFESWRPYZMFPRS-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.53
Rot. Bonds5

About 3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid

3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid (PubChem CID 150537693) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid
PubChem CID150537693
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)C(=O)NC(=O)c1cccc(CCc2ccsc2C(=O)O)c1
InChIInChI=1S/C19H21NO4S/c1-19(2,3)18(24)20-16(21)14-6-4-5-12(11-14)7-8-13-9-10-25-15(13)17(22)23/h4-6,9-11H,7-8H2,1-3H3,(H,22,23)(H,20,21,24)
InChIKeyIFESWRPYZMFPRS-UHFFFAOYSA-N
XLogP3.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-phenylethyl)thiophene-2-carboxylic acid
CID 12703606
3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
tert-butyl-[[3-(hydroxycarbamoyl)phenyl]methyl]carbamic acid
CID 126574790
3-[2-[(2-amino-2-phenylpropanoyl)amino]ethyl]-N-methylbenzamide
CID 120593008
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103234194
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
3-[2-[(2-amino-2-phenylpropanoyl)amino]ethyl]-N-methylbenzamide;hydrochloride
CID 120593007
3-[2-[(2-amino-2-cyclopropylpropanoyl)amino]ethyl]benzoic acid
CID 63793901
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid (CID 150537693) is 3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid is CC(C)(C)C(=O)NC(=O)c1cccc(CCc2ccsc2C(=O)O)c1.
What is the InChIKey of 3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid?
The InChIKey is IFESWRPYZMFPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-19(2,3)18(24)20-16(21)14-6-4-5-12(11-14)7-8-13-9-10-25-15(13)17(22)23/h4-6,9-11H,7-8H2,1-3H3,(H,22,23)(H,20,21,24).
What are the key properties of 3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid?
3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,2-dimethylpropanoylcarbamoyl)phenyl]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 150537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).