2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid

C16H17NO3S — CID 762466

IUPAC2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1sc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H17NO3S/c1-16(2,3)15(20)17-13-11(14(18)19)9-12(21-13)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKeyFYSJMBFGDRCTPR-UHFFFAOYSA-N
MW303.38 g/mol
LogP4.10
Rot. Bonds3

About 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid

2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid (PubChem CID 762466) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid
PubChem CID762466
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1sc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H17NO3S/c1-16(2,3)15(20)17-13-11(14(18)19)9-12(21-13)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKeyFYSJMBFGDRCTPR-UHFFFAOYSA-N
XLogP4.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_G(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid (CID 762466) is 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid is CC(C)(C)C(=O)Nc1sc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid?
The InChIKey is FYSJMBFGDRCTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-16(2,3)15(20)17-13-11(14(18)19)9-12(21-13)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid?
2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-5-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 762466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).