4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid

C16H12N2O2S — CID 46229931

IUPAC4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid
SMILESNc1ncc(-c2ccsc2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12N2O2S/c17-15-14(10-1-3-11(4-2-10)16(19)20)7-13(8-18-15)12-5-6-21-9-12/h1-9H,(H2,17,18)(H,19,20)
InChIKeyULJUPWQUZMBPOX-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.76
Rot. Bonds3

About 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid

4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid (PubChem CID 46229931) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid.

Molecular Properties

Compound Name4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid
PubChem CID46229931
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid
SMILESNc1ncc(-c2ccsc2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12N2O2S/c17-15-14(10-1-3-11(4-2-10)16(19)20)7-13(8-18-15)12-5-6-21-9-12/h1-9H,(H2,17,18)(H,19,20)
InChIKeyULJUPWQUZMBPOX-UHFFFAOYSA-N
XLogP3.76
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid?
The IUPAC name of 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid (CID 46229931) is 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid.
What is the SMILES notation for 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid?
The canonical SMILES for 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid is Nc1ncc(-c2ccsc2)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid?
The InChIKey is ULJUPWQUZMBPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c17-15-14(10-1-3-11(4-2-10)16(19)20)7-13(8-18-15)12-5-6-21-9-12/h1-9H,(H2,17,18)(H,19,20).
What are the key properties of 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid?
4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid has a molecular weight of 296.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoic acid is sourced from PubChem (CID 46229931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).