N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride

C26H24ClN3O3S — CID 139957612

IUPACN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride
SMILESCl.N/C(=N\c1ccc(CCN(Oc2ccc(O)cc2)C(=O)c2ccccc2)cc1)c1cccs1
InChIInChI=1S/C26H23N3O3S.ClH/c27-25(24-7-4-18-33-24)28-21-10-8-19(9-11-21)16-17-29(26(31)20-5-2-1-3-6-20)32-23-14-12-22(30)13-15-23;/h1-15,18,30H,16-17H2,(H2,27,28);1H
InChIKeyZVPNKIHKJSWYJS-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.59
Rot. Bonds8

About N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride (PubChem CID 139957612) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride
PubChem CID139957612
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride
SMILESCl.N/C(=N\c1ccc(CCN(Oc2ccc(O)cc2)C(=O)c2ccccc2)cc1)c1cccs1
InChIInChI=1S/C26H23N3O3S.ClH/c27-25(24-7-4-18-33-24)28-21-10-8-19(9-11-21)16-17-29(26(31)20-5-2-1-3-6-20)32-23-14-12-22(30)13-15-23;/h1-15,18,30H,16-17H2,(H2,27,28);1H
InChIKeyZVPNKIHKJSWYJS-UHFFFAOYSA-N
XLogP5.59
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride?
The IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride (CID 139957612) is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride?
The canonical SMILES for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride is Cl.N/C(=N\c1ccc(CCN(Oc2ccc(O)cc2)C(=O)c2ccccc2)cc1)c1cccs1.
What is the InChIKey of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride?
The InChIKey is ZVPNKIHKJSWYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S.ClH/c27-25(24-7-4-18-33-24)28-21-10-8-19(9-11-21)16-17-29(26(31)20-5-2-1-3-6-20)32-23-14-12-22(30)13-15-23;/h1-15,18,30H,16-17H2,(H2,27,28);1H.
What are the key properties of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride?
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride has a molecular weight of 494.02 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-N-(4-hydroxyphenoxy)benzamide;hydrochloride is sourced from PubChem (CID 139957612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).