2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid

C16H9NO3S — CID 140895198

IUPAC2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid
SMILES[C-]#[N+]c1cc(-c2ccc(C(=O)O)c(O)c2)c2ccsc2c1
InChIInChI=1S/C16H9NO3S/c1-17-10-7-13(11-4-5-21-15(11)8-10)9-2-3-12(16(19)20)14(18)6-9/h2-8,18H,(H,19,20)
InChIKeyDGNWBIHXTDGYIW-UHFFFAOYSA-N
MW295.32 g/mol
LogP4.52
Rot. Bonds2

About 2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid

2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid (PubChem CID 140895198) has the molecular formula C16H9NO3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid
PubChem CID140895198
Molecular FormulaC16H9NO3S
Molecular Weight295.32 g/mol
Exact Mass295.03
IUPAC Name2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid
SMILES[C-]#[N+]c1cc(-c2ccc(C(=O)O)c(O)c2)c2ccsc2c1
InChIInChI=1S/C16H9NO3S/c1-17-10-7-13(11-4-5-21-15(11)8-10)9-2-3-12(16(19)20)14(18)6-9/h2-8,18H,(H,19,20)
InChIKeyDGNWBIHXTDGYIW-UHFFFAOYSA-N
XLogP4.52
TPSA61.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid
CID 140895193
1-benzothiophene-4,6-dicarboxylic acid
CID 139992435
4-(3,4-difluorophenyl)-2-hydroxybenzoic acid
CID 53225879
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
4-(2,4-dichlorophenyl)-2-hydroxybenzoic acid
CID 53227675
4-(7-chloroquinolin-4-yl)-2-hydroxybenzoic acid
CID 167888725
2-hydroxy-4-pyridin-4-ylbenzoic acid
CID 22710668
5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid
CID 130944016
2-hydroxy-4-naphthalen-2-ylbenzoic acid
CID 53226801
2,4-dihydroxybenzoic acid
CID 1491
4-(3-aminophenyl)-2-hydroxybenzoic acid
CID 53224908
2-hydroxy-4-(2,4,6-trifluorophenyl)benzoic acid
CID 53226948

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid?
The IUPAC name of 2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid (CID 140895198) is 2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid is [C-]#[N+]c1cc(-c2ccc(C(=O)O)c(O)c2)c2ccsc2c1.
What is the InChIKey of 2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid?
The InChIKey is DGNWBIHXTDGYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO3S/c1-17-10-7-13(11-4-5-21-15(11)8-10)9-2-3-12(16(19)20)14(18)6-9/h2-8,18H,(H,19,20).
What are the key properties of 2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid?
2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid has a molecular weight of 295.32 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(6-isocyano-1-benzothiophen-4-yl)benzoic acid is sourced from PubChem (CID 140895198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).