N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide

C24H25N5OS — CID 130319550

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide
SMILESCN(C)CCNc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)ncc2c1
InChIInChI=1S/C24H25N5OS/c1-29(2)10-9-26-19-7-5-16-13-22(27-15-18(16)12-19)24(30)28-21-14-17(6-8-20(21)25)23-4-3-11-31-23/h3-8,11-15,26H,9-10,25H2,1-2H3,(H,28,30)
InChIKeyKDTPUATYLVOWAX-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.77
Rot. Bonds7

About N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide (PubChem CID 130319550) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide
PubChem CID130319550
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide
SMILESCN(C)CCNc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)ncc2c1
InChIInChI=1S/C24H25N5OS/c1-29(2)10-9-26-19-7-5-16-13-22(27-15-18(16)12-19)24(30)28-21-14-17(6-8-20(21)25)23-4-3-11-31-23/h3-8,11-15,26H,9-10,25H2,1-2H3,(H,28,30)
InChIKeyKDTPUATYLVOWAX-UHFFFAOYSA-N
XLogP4.77
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-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-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide (CID 130319550) is N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide is CN(C)CCNc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)ncc2c1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide?
The InChIKey is KDTPUATYLVOWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-29(2)10-9-26-19-7-5-16-13-22(27-15-18(16)12-19)24(30)28-21-14-17(6-8-20(21)25)23-4-3-11-31-23/h3-8,11-15,26H,9-10,25H2,1-2H3,(H,28,30).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide has a molecular weight of 431.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethylamino]isoquinoline-3-carboxamide is sourced from PubChem (CID 130319550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).