2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid

C19H13NO4S — CID 127025715

IUPAC2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid
SMILESNc1cc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)ccc1C(=O)O
InChIInChI=1S/C19H13NO4S/c20-15-8-11(2-4-14(15)18(21)22)17-6-5-16(25-17)10-1-3-13-12(7-10)9-24-19(13)23/h1-8H,9,20H2,(H,21,22)
InChIKeyHEQOOWUEOBULGD-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.03
Rot. Bonds3

About 2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid

2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid (PubChem CID 127025715) has the molecular formula C19H13NO4S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid
PubChem CID127025715
Molecular FormulaC19H13NO4S
Molecular Weight351.38 g/mol
Exact Mass351.06
IUPAC Name2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid
SMILESNc1cc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)ccc1C(=O)O
InChIInChI=1S/C19H13NO4S/c20-15-8-11(2-4-14(15)18(21)22)17-6-5-16(25-17)10-1-3-13-12(7-10)9-24-19(13)23/h1-8H,9,20H2,(H,21,22)
InChIKeyHEQOOWUEOBULGD-UHFFFAOYSA-N
XLogP4.03
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid?
The IUPAC name of 2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid (CID 127025715) is 2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid is Nc1cc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid?
The InChIKey is HEQOOWUEOBULGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4S/c20-15-8-11(2-4-14(15)18(21)22)17-6-5-16(25-17)10-1-3-13-12(7-10)9-24-19(13)23/h1-8H,9,20H2,(H,21,22).
What are the key properties of 2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid?
2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid has a molecular weight of 351.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 127025715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).