N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide

C26H27ClN4O2S — CID 165154223

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide
SMILESCN(CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl)Cc1ccccc1
InChIInChI=1S/C26H27ClN4O2S/c1-31(16-18-5-3-2-4-6-18)11-12-33-17-24-22(27)14-23(34-24)26(32)30-15-19-7-8-21-20(13-19)9-10-29-25(21)28/h2-10,13-14H,11-12,15-17H2,1H3,(H2,28,29)(H,30,32)
InChIKeyFDIUOTOFUFLOIO-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.11
Rot. Bonds10

About N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide (PubChem CID 165154223) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide
PubChem CID165154223
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide
SMILESCN(CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl)Cc1ccccc1
InChIInChI=1S/C26H27ClN4O2S/c1-31(16-18-5-3-2-4-6-18)11-12-33-17-24-22(27)14-23(34-24)26(32)30-15-19-7-8-21-20(13-19)9-10-29-25(21)28/h2-10,13-14H,11-12,15-17H2,1H3,(H2,28,29)(H,30,32)
InChIKeyFDIUOTOFUFLOIO-UHFFFAOYSA-N
XLogP5.11
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide (CID 165154223) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide is CN(CCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl)Cc1ccccc1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide?
The InChIKey is FDIUOTOFUFLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-31(16-18-5-3-2-4-6-18)11-12-33-17-24-22(27)14-23(34-24)26(32)30-15-19-7-8-21-20(13-19)9-10-29-25(21)28/h2-10,13-14H,11-12,15-17H2,1H3,(H2,28,29)(H,30,32).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide has a molecular weight of 495.05 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[2-[benzyl(methyl)amino]ethoxymethyl]-4-chlorothiophene-2-carboxamide is sourced from PubChem (CID 165154223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).