N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide

C24H23ClN4O2S — CID 165154198

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCOc4ccccc4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-27-10-11-31-18-4-2-1-3-5-18)24(30)29-14-16-6-7-19-17(12-16)8-9-28-23(19)26/h1-9,12-13,27H,10-11,14-15H2,(H2,26,28)(H,29,30)
InChIKeySAOAJRAIEOSQGW-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.63
Rot. Bonds9

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide (PubChem CID 165154198) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide
PubChem CID165154198
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCOc4ccccc4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-27-10-11-31-18-4-2-1-3-5-18)24(30)29-14-16-6-7-19-17(12-16)8-9-28-23(19)26/h1-9,12-13,27H,10-11,14-15H2,(H2,26,28)(H,29,30)
InChIKeySAOAJRAIEOSQGW-UHFFFAOYSA-N
XLogP4.63
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-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]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide (CID 165154198) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide is Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCOc4ccccc4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide?
The InChIKey is SAOAJRAIEOSQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-27-10-11-31-18-4-2-1-3-5-18)24(30)29-14-16-6-7-19-17(12-16)8-9-28-23(19)26/h1-9,12-13,27H,10-11,14-15H2,(H2,26,28)(H,29,30).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide has a molecular weight of 466.99 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 165154198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).