2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide

C22H26N2O2S — CID 57162814

IUPAC2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide
SMILESCCC(Cc1ccc(OCCN2CCc3ccccc3C2=O)cc1)C(N)=S
InChIInChI=1S/C22H26N2O2S/c1-2-17(21(23)27)15-16-7-9-19(10-8-16)26-14-13-24-12-11-18-5-3-4-6-20(18)22(24)25/h3-10,17H,2,11-15H2,1H3,(H2,23,27)
InChIKeyVLCFIUXFKHIMAC-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.62
Rot. Bonds8

About 2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide

2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide (PubChem CID 57162814) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide.

Molecular Properties

Compound Name2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide
PubChem CID57162814
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide
SMILESCCC(Cc1ccc(OCCN2CCc3ccccc3C2=O)cc1)C(N)=S
InChIInChI=1S/C22H26N2O2S/c1-2-17(21(23)27)15-16-7-9-19(10-8-16)26-14-13-24-12-11-18-5-3-4-6-20(18)22(24)25/h3-10,17H,2,11-15H2,1H3,(H2,23,27)
InChIKeyVLCFIUXFKHIMAC-UHFFFAOYSA-N
XLogP3.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-(4-benzylpiperidin-1-yl)-2-oxoethoxy)-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2151925
[3-(4-Methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 1104784
2-Benzyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one
CID 2151990
2-[2-Oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]benzamide
CID 2474690
4-Ethoxy-N-isochroman-1-ylmethyl-benzamide
CID 2881073
N,N-Diethyl-2-(spiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 25129438
2-(cyclopenta-1,3-dien-1-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-oxo-3-sulfanylidene-4H-isoquinoline-7-carboxamide
CID 132183841
7-[3-(Diethylamino)propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 141485889
6-[(Z)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(2-benzyloxyethyl)-3,4-dihydro isoquinolin-1-one
CID 142613323
6-[(E)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(2-methoxyethyl)-3,4-dihydro isoquinolin-1-one
CID 142613403
6-[(Z)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(2-methoxyethyl)-3,4-dihydro isoquinolin-1-one
CID 142613421
4-{4-[(3,4-Dimethylphenoxy)methyl]benzoyl}morpholine
CID 894880

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide?
The IUPAC name of 2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide (CID 57162814) is 2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide.
What is the SMILES notation for 2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide?
The canonical SMILES for 2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide is CCC(Cc1ccc(OCCN2CCc3ccccc3C2=O)cc1)C(N)=S.
What is the InChIKey of 2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide?
The InChIKey is VLCFIUXFKHIMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-2-17(21(23)27)15-16-7-9-19(10-8-16)26-14-13-24-12-11-18-5-3-4-6-20(18)22(24)25/h3-10,17H,2,11-15H2,1H3,(H2,23,27).
What are the key properties of 2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide?
2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide has a molecular weight of 382.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide is sourced from PubChem (CID 57162814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).