N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide

C20H23N3O2S — CID 7526159

IUPACN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C20H23N3O2S/c1-2-10-21-19(24)20(25)22-13-17(18-8-5-12-26-18)23-11-9-15-6-3-4-7-16(15)14-23/h2-8,12,17H,1,9-11,13-14H2,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyZQUIIWFXFPDZOZ-KRWDZBQOSA-N
MW369.49 g/mol
LogP2.27
Rot. Bonds6

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

N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide (PubChem CID 7526159) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide
PubChem CID7526159
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C20H23N3O2S/c1-2-10-21-19(24)20(25)22-13-17(18-8-5-12-26-18)23-11-9-15-6-3-4-7-16(15)14-23/h2-8,12,17H,1,9-11,13-14H2,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyZQUIIWFXFPDZOZ-KRWDZBQOSA-N
XLogP2.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-ethyloxamide
CID 7526221
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-propan-2-yloxamide
CID 7526223
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide
CID 7526173
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915
N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577888
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 30717764
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 30717845
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7526057
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577880
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717798
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717802
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7526197

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide (CID 7526159) is N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide?
The InChIKey is ZQUIIWFXFPDZOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-2-10-21-19(24)20(25)22-13-17(18-8-5-12-26-18)23-11-9-15-6-3-4-7-16(15)14-23/h2-8,12,17H,1,9-11,13-14H2,(H,21,24)(H,22,25)/t17-/m0/s1.
What are the key properties of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide?
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide has a molecular weight of 369.49 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide is sourced from PubChem (CID 7526159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).