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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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
4-phenyl-2-[(2E)-3-(thiophen-2-yl)prop-2-enamido]thiophene-3-carboxylic acid
CID 1177253
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 540569
2-(Thiophene-2-amido)benzoic acid
CID 643302
2-(3-Phenyl-thiophen-2-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
CID 73442650
4-(4-Bromophenyl)-2-[(2-methylbenzoyl)amino]-3-thiophenecarboxylic acid
CID 1724426
4-(4-Bromophenyl)-2-[(3-methylbenzoyl)amino]-3-thiophenecarboxylic acid
CID 1806168
2-(2-Chlorobenzamido)-4-phenylthiophene-3-carboxylic acid
CID 1354069
2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 755449
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860

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).