4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid

C16H17NO3S — CID 80524374

IUPAC4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
SMILESCC(C)(CNC(=O)c1ccc(C(=O)O)cc1)c1cccs1
InChIInChI=1S/C16H17NO3S/c1-16(2,13-4-3-9-21-13)10-17-14(18)11-5-7-12(8-6-11)15(19)20/h3-9H,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQSQGPTIXBFZNOZ-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.15
Rot. Bonds5

About 4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid

4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid (PubChem CID 80524374) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
PubChem CID80524374
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
SMILESCC(C)(CNC(=O)c1ccc(C(=O)O)cc1)c1cccs1
InChIInChI=1S/C16H17NO3S/c1-16(2,13-4-3-9-21-13)10-17-14(18)11-5-7-12(8-6-11)15(19)20/h3-9H,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQSQGPTIXBFZNOZ-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
CID 80528287
6-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]pyridine-3-carboxylic acid
CID 80524375
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
2,6-dimethoxy-N-(2-methyl-2-thiophen-2-ylpropyl)benzamide
CID 110731438
2-(2-hydroxyphenyl)-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 78963260
5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)furan-2-carboxamide
CID 78962266
N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide
CID 75451079
2-[2-(aminomethyl)phenyl]-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 81312766
3-amino-N-(2-methyl-2-thiophen-2-ylpropyl)pyridine-2-carboxamide
CID 104742615
4-amino-N-(2-methyl-2-thiophen-2-ylpropyl)-1,2,5-oxadiazole-3-carboxamide
CID 80527456
6-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)pyridine-2-carboxamide
CID 115498038
4-amino-2,2-dimethyl-N-(2-methyl-2-thiophen-2-ylpropyl)butanamide
CID 115157160

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid (CID 80524374) is 4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid is CC(C)(CNC(=O)c1ccc(C(=O)O)cc1)c1cccs1.
What is the InChIKey of 4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid?
The InChIKey is QSQGPTIXBFZNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-16(2,13-4-3-9-21-13)10-17-14(18)11-5-7-12(8-6-11)15(19)20/h3-9H,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid?
4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid is sourced from PubChem (CID 80524374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).