N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide

C25H25N3O3S — CID 139922644

IUPACN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide
SMILESN/C(=N\c1ccc(CCNC(=O)CC2(O)C=Cc3ccc(O)cc3C2)cc1)c1cccs1
InChIInChI=1S/C25H25N3O3S/c26-24(22-2-1-13-32-22)28-20-6-3-17(4-7-20)10-12-27-23(30)16-25(31)11-9-18-5-8-21(29)14-19(18)15-25/h1-9,11,13-14,29,31H,10,12,15-16H2,(H2,26,28)(H,27,30)
InChIKeyWTOMFFUDJSCIAP-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.54
Rot. Bonds7

About N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide (PubChem CID 139922644) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide
PubChem CID139922644
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide
SMILESN/C(=N\c1ccc(CCNC(=O)CC2(O)C=Cc3ccc(O)cc3C2)cc1)c1cccs1
InChIInChI=1S/C25H25N3O3S/c26-24(22-2-1-13-32-22)28-20-6-3-17(4-7-20)10-12-27-23(30)16-25(31)11-9-18-5-8-21(29)14-19(18)15-25/h1-9,11,13-14,29,31H,10,12,15-16H2,(H2,26,28)(H,27,30)
InChIKeyWTOMFFUDJSCIAP-UHFFFAOYSA-N
XLogP3.54
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide?
The IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide (CID 139922644) is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide.
What is the SMILES notation for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide?
The canonical SMILES for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide is N/C(=N\c1ccc(CCNC(=O)CC2(O)C=Cc3ccc(O)cc3C2)cc1)c1cccs1.
What is the InChIKey of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide?
The InChIKey is WTOMFFUDJSCIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c26-24(22-2-1-13-32-22)28-20-6-3-17(4-7-20)10-12-27-23(30)16-25(31)11-9-18-5-8-21(29)14-19(18)15-25/h1-9,11,13-14,29,31H,10,12,15-16H2,(H2,26,28)(H,27,30).
What are the key properties of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide?
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide has a molecular weight of 447.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 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]-2-(2,7-dihydroxy-1H-naphthalen-2-yl)acetamide is sourced from PubChem (CID 139922644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).