N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride

C9H9ClN2O3S — CID 162168720

IUPACN',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride
SMILESCl.NC(=NO)c1cc2cc(O)c(O)cc2s1
InChIInChI=1S/C9H8N2O3S.ClH/c10-9(11-14)8-2-4-1-5(12)6(13)3-7(4)15-8;/h1-3,12-14H,(H2,10,11);1H
InChIKeyNAYPNWCQPVXWNS-UHFFFAOYSA-N
MW260.70 g/mol
LogP1.83
Rot. Bonds1

About N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride

N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride (PubChem CID 162168720) has the molecular formula C9H9ClN2O3S and a molecular weight of 260.70 g/mol. Its IUPAC name is N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride
PubChem CID162168720
Molecular FormulaC9H9ClN2O3S
Molecular Weight260.70 g/mol
Exact Mass260.00
IUPAC NameN',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride
SMILESCl.NC(=NO)c1cc2cc(O)c(O)cc2s1
InChIInChI=1S/C9H8N2O3S.ClH/c10-9(11-14)8-2-4-1-5(12)6(13)3-7(4)15-8;/h1-3,12-14H,(H2,10,11);1H
InChIKeyNAYPNWCQPVXWNS-UHFFFAOYSA-N
XLogP1.83
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride?
The IUPAC name of N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride (CID 162168720) is N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride is Cl.NC(=NO)c1cc2cc(O)c(O)cc2s1.
What is the InChIKey of N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride?
The InChIKey is NAYPNWCQPVXWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S.ClH/c10-9(11-14)8-2-4-1-5(12)6(13)3-7(4)15-8;/h1-3,12-14H,(H2,10,11);1H.
What are the key properties of N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride?
N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride has a molecular weight of 260.70 g/mol, XLogP of 1.83, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',5,6-trihydroxy-1-benzothiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 162168720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).