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

C23H21ClFN3O2S — CID 16932656

IUPACN'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
SMILESO=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN3O2S/c24-19-11-18(5-6-20(19)25)27-23(30)22(29)26-12-21(17-8-10-31-14-17)28-9-7-15-3-1-2-4-16(15)13-28/h1-6,8,10-11,14,21H,7,9,12-13H2,(H,26,29)(H,27,30)
InChIKeyBFNQXBLICASUTI-UHFFFAOYSA-N
MW457.96 g/mol
LogP4.39
Rot. Bonds5

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

N'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide (PubChem CID 16932656) has the molecular formula C23H21ClFN3O2S and a molecular weight of 457.96 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
PubChem CID16932656
Molecular FormulaC23H21ClFN3O2S
Molecular Weight457.96 g/mol
Exact Mass457.10
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
SMILESO=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN3O2S/c24-19-11-18(5-6-20(19)25)27-23(30)22(29)26-12-21(17-8-10-31-14-17)28-9-7-15-3-1-2-4-16(15)13-28/h1-6,8,10-11,14,21H,7,9,12-13H2,(H,26,29)(H,27,30)
InChIKeyBFNQXBLICASUTI-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide (CID 16932656) is N'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide is O=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide?
The InChIKey is BFNQXBLICASUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2S/c24-19-11-18(5-6-20(19)25)27-23(30)22(29)26-12-21(17-8-10-31-14-17)28-9-7-15-3-1-2-4-16(15)13-28/h1-6,8,10-11,14,21H,7,9,12-13H2,(H,26,29)(H,27,30).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide is sourced from PubChem (CID 16932656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).