N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide

C23H21ClFN3O2S — CID 30717977

IUPACN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESO=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN3O2S/c24-18-12-17(7-8-19(18)25)27-23(30)22(29)26-13-20(21-6-3-11-31-21)28-10-9-15-4-1-2-5-16(15)14-28/h1-8,11-12,20H,9-10,13-14H2,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyLWBJWYIECNFYED-FQEVSTJZSA-N
MW457.96 g/mol
LogP4.39
Rot. Bonds5

About N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 30717977) has the molecular formula C23H21ClFN3O2S and a molecular weight of 457.96 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
PubChem CID30717977
Molecular FormulaC23H21ClFN3O2S
Molecular Weight457.96 g/mol
Exact Mass457.10
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESO=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN3O2S/c24-18-12-17(7-8-19(18)25)27-23(30)22(29)26-13-20(21-6-3-11-31-21)28-10-9-15-4-1-2-5-16(15)14-28/h1-8,11-12,20H,9-10,13-14H2,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyLWBJWYIECNFYED-FQEVSTJZSA-N
XLogP4.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide 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'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide (CID 30717977) is N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide is O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is LWBJWYIECNFYED-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21ClFN3O2S/c24-18-12-17(7-8-19(18)25)27-23(30)22(29)26-13-20(21-6-3-11-31-21)28-10-9-15-4-1-2-5-16(15)14-28/h1-8,11-12,20H,9-10,13-14H2,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 457.96 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 30717977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).