5-isocyano-1-benzothiophene-2-carboxylic acid

C10H5NO2S — CID 18713794

IUPAC5-isocyano-1-benzothiophene-2-carboxylic acid
SMILES[C-]#[N+]c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C10H5NO2S/c1-11-7-2-3-8-6(4-7)5-9(14-8)10(12)13/h2-5H,(H,12,13)
InChIKeyNGWGHTHGWNUZRQ-UHFFFAOYSA-N
MW203.22 g/mol
LogP3.15
Rot. Bonds1

About 5-isocyano-1-benzothiophene-2-carboxylic acid

5-isocyano-1-benzothiophene-2-carboxylic acid (PubChem CID 18713794) has the molecular formula C10H5NO2S and a molecular weight of 203.22 g/mol. Its IUPAC name is 5-isocyano-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-isocyano-1-benzothiophene-2-carboxylic acid
PubChem CID18713794
Molecular FormulaC10H5NO2S
Molecular Weight203.22 g/mol
Exact Mass203.00
IUPAC Name5-isocyano-1-benzothiophene-2-carboxylic acid
SMILES[C-]#[N+]c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C10H5NO2S/c1-11-7-2-3-8-6(4-7)5-9(14-8)10(12)13/h2-5H,(H,12,13)
InChIKeyNGWGHTHGWNUZRQ-UHFFFAOYSA-N
XLogP3.15
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
CID 19994692
CID 131866422
CID 131866422
5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
CID 98769835
5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid
CID 90141187
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid
CID 160776630
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851
5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid
CID 168519940
5-pyridin-3-yl-1-benzothiophene-2-carboxylic acid
CID 59335660
6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
6-isocyanonaphthalene-2-carbonyl chloride
CID 20649540

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-isocyano-1-benzothiophene-2-carboxylic acid (CID 18713794) is 5-isocyano-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-isocyano-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-isocyano-1-benzothiophene-2-carboxylic acid is [C-]#[N+]c1ccc2sc(C(=O)O)cc2c1.
What is the InChIKey of 5-isocyano-1-benzothiophene-2-carboxylic acid?
The InChIKey is NGWGHTHGWNUZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NO2S/c1-11-7-2-3-8-6(4-7)5-9(14-8)10(12)13/h2-5H,(H,12,13).
What are the key properties of 5-isocyano-1-benzothiophene-2-carboxylic acid?
5-isocyano-1-benzothiophene-2-carboxylic acid has a molecular weight of 203.22 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 18713794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).