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

C22H20ClN3O3S — CID 42545879

IUPAC4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
SMILESO=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20ClN3O3S/c23-18-8-7-16(12-19(18)26(28)29)22(27)24-13-20(21-6-3-11-30-21)25-10-9-15-4-1-2-5-17(15)14-25/h1-8,11-12,20H,9-10,13-14H2,(H,24,27)/t20-/m1/s1
InChIKeyIEUWQYANGGXDPK-HXUWFJFHSA-N
MW441.94 g/mol
LogP4.84
Rot. Bonds6

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

4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide (PubChem CID 42545879) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
PubChem CID42545879
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
SMILESO=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20ClN3O3S/c23-18-8-7-16(12-19(18)26(28)29)22(27)24-13-20(21-6-3-11-30-21)25-10-9-15-4-1-2-5-17(15)14-25/h1-8,11-12,20H,9-10,13-14H2,(H,24,27)/t20-/m1/s1
InChIKeyIEUWQYANGGXDPK-HXUWFJFHSA-N
XLogP4.84
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 7526043
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 7525967
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 30716596
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 16803264
4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 8781620
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7526057
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 18577850
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526083
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526085
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 42545902
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 18577923

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide (CID 42545879) is 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide is O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
The InChIKey is IEUWQYANGGXDPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-18-8-7-16(12-19(18)26(28)29)22(27)24-13-20(21-6-3-11-30-21)25-10-9-15-4-1-2-5-17(15)14-25/h1-8,11-12,20H,9-10,13-14H2,(H,24,27)/t20-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide has a molecular weight of 441.94 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 42545879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).