2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid

C18H15NO2S — CID 768231

IUPAC2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid
SMILESNc1sc(-c2ccccc2)c(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C18H15NO2S/c19-17-15(18(20)21)14(11-12-7-3-1-4-8-12)16(22-17)13-9-5-2-6-10-13/h1-10H,11,19H2,(H,20,21)
InChIKeyVCTYYQCVMRVWQZ-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.29
Rot. Bonds4

About 2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid

2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid (PubChem CID 768231) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid
PubChem CID768231
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid
SMILESNc1sc(-c2ccccc2)c(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C18H15NO2S/c19-17-15(18(20)21)14(11-12-7-3-1-4-8-12)16(22-17)13-9-5-2-6-10-13/h1-10H,11,19H2,(H,20,21)
InChIKeyVCTYYQCVMRVWQZ-UHFFFAOYSA-N
XLogP4.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid (CID 768231) is 2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid is Nc1sc(-c2ccccc2)c(Cc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid?
The InChIKey is VCTYYQCVMRVWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c19-17-15(18(20)21)14(11-12-7-3-1-4-8-12)16(22-17)13-9-5-2-6-10-13/h1-10H,11,19H2,(H,20,21).
What are the key properties of 2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid?
2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-benzyl-5-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 768231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).