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

C22H20ClFN2OS — CID 16931947

IUPAC2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide
SMILESO=C(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H20ClFN2OS/c23-20-11-18(24)5-6-19(20)22(27)25-12-21(17-8-10-28-14-17)26-9-7-15-3-1-2-4-16(15)13-26/h1-6,8,10-11,14,21H,7,9,12-13H2,(H,25,27)
InChIKeyXWYGGHIDPBJWRR-UHFFFAOYSA-N
MW414.93 g/mol
LogP5.07
Rot. Bonds5

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

2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide (PubChem CID 16931947) has the molecular formula C22H20ClFN2OS and a molecular weight of 414.93 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide
PubChem CID16931947
Molecular FormulaC22H20ClFN2OS
Molecular Weight414.93 g/mol
Exact Mass414.10
IUPAC Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide
SMILESO=C(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H20ClFN2OS/c23-20-11-18(24)5-6-19(20)22(27)25-12-21(17-8-10-28-14-17)26-9-7-15-3-1-2-4-16(15)13-26/h1-6,8,10-11,14,21H,7,9,12-13H2,(H,25,27)
InChIKeyXWYGGHIDPBJWRR-UHFFFAOYSA-N
XLogP5.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]naphthalene-2-carboxamide
CID 51641527
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide
CID 30605288
2-chloro-4-fluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 26007854
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-1-ylacetamide
CID 30605351
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide
CID 16931838
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-difluorobenzamide
CID 16931867
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide
CID 16931929
1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-thiophen-2-ylurea
CID 30606557
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide
CID 30607043
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 16932663
N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932703
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 30605354

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide (CID 16931947) is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide is O=C(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide?
The InChIKey is XWYGGHIDPBJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2OS/c23-20-11-18(24)5-6-19(20)22(27)25-12-21(17-8-10-28-14-17)26-9-7-15-3-1-2-4-16(15)13-26/h1-6,8,10-11,14,21H,7,9,12-13H2,(H,25,27).
What are the key properties of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide?
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide has a molecular weight of 414.93 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide is sourced from PubChem (CID 16931947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).