4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride

C17H13ClN2S — CID 19007638

IUPAC4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2c(C#Cc3ccccc3)cccc2s1
InChIInChI=1S/C17H12N2S.ClH/c18-17(19)16-11-14-13(7-4-8-15(14)20-16)10-9-12-5-2-1-3-6-12;/h1-8,11H,(H3,18,19);1H
InChIKeyAYYULTPJCVTBGA-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.01
Rot. Bonds1

About 4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride

4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride (PubChem CID 19007638) has the molecular formula C17H13ClN2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride
PubChem CID19007638
Molecular FormulaC17H13ClN2S
Molecular Weight312.82 g/mol
Exact Mass312.05
IUPAC Name4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc2c(C#Cc3ccccc3)cccc2s1
InChIInChI=1S/C17H12N2S.ClH/c18-17(19)16-11-14-13(7-4-8-15(14)20-16)10-9-12-5-2-1-3-6-12;/h1-8,11H,(H3,18,19);1H
InChIKeyAYYULTPJCVTBGA-UHFFFAOYSA-N
XLogP4.01
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride?
The IUPAC name of 4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride (CID 19007638) is 4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for 4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for 4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc2c(C#Cc3ccccc3)cccc2s1.
What is the InChIKey of 4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride?
The InChIKey is AYYULTPJCVTBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2S.ClH/c18-17(19)16-11-14-13(7-4-8-15(14)20-16)10-9-12-5-2-1-3-6-12;/h1-8,11H,(H3,18,19);1H.
What are the key properties of 4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride?
4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride has a molecular weight of 312.82 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)-1-benzothiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 19007638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).