2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid

C20H15NO4SSe — CID 88655518

IUPAC2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid
SMILESO=C(Nc1ccccc1)c1ccccc1[Se]c1c(S)ccc(C(=O)O)c1O
InChIInChI=1S/C20H15NO4SSe/c22-17-14(20(24)25)10-11-15(26)18(17)27-16-9-5-4-8-13(16)19(23)21-12-6-2-1-3-7-12/h1-11,22,26H,(H,21,23)(H,24,25)
InChIKeyNTPWLXXVLHMDTD-UHFFFAOYSA-N
MW444.37 g/mol
LogP2.29
Rot. Bonds5

About 2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid

2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid (PubChem CID 88655518) has the molecular formula C20H15NO4SSe and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid
PubChem CID88655518
Molecular FormulaC20H15NO4SSe
Molecular Weight444.37 g/mol
Exact Mass444.99
IUPAC Name2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid
SMILESO=C(Nc1ccccc1)c1ccccc1[Se]c1c(S)ccc(C(=O)O)c1O
InChIInChI=1S/C20H15NO4SSe/c22-17-14(20(24)25)10-11-15(26)18(17)27-16-9-5-4-8-13(16)19(23)21-12-6-2-1-3-7-12/h1-11,22,26H,(H,21,23)(H,24,25)
InChIKeyNTPWLXXVLHMDTD-UHFFFAOYSA-N
XLogP2.29
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid?
The IUPAC name of 2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid (CID 88655518) is 2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid.
What is the SMILES notation for 2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid?
The canonical SMILES for 2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid is O=C(Nc1ccccc1)c1ccccc1[Se]c1c(S)ccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid?
The InChIKey is NTPWLXXVLHMDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4SSe/c22-17-14(20(24)25)10-11-15(26)18(17)27-16-9-5-4-8-13(16)19(23)21-12-6-2-1-3-7-12/h1-11,22,26H,(H,21,23)(H,24,25).
What are the key properties of 2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid?
2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid has a molecular weight of 444.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-(phenylcarbamoyl)phenyl]selanyl-4-sulfanylbenzoic acid is sourced from PubChem (CID 88655518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).