2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone

C26H26N2O3S2 — CID 46058065

IUPAC2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone
SMILESO=C(COc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1cccs1)CC2)N1CCSCC1
InChIInChI=1S/C26H26N2O3S2/c29-24(27-12-15-32-16-13-27)18-31-21-9-8-19-10-11-28(26(30)23-7-4-14-33-23)25(22(19)17-21)20-5-2-1-3-6-20/h1-9,14,17,25H,10-13,15-16,18H2
InChIKeyJVQFYKDGBRXPGA-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.49
Rot. Bonds5

About 2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone

2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone (PubChem CID 46058065) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone
PubChem CID46058065
Molecular FormulaC26H26N2O3S2
Molecular Weight478.64 g/mol
Exact Mass478.14
IUPAC Name2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone
SMILESO=C(COc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1cccs1)CC2)N1CCSCC1
InChIInChI=1S/C26H26N2O3S2/c29-24(27-12-15-32-16-13-27)18-31-21-9-8-19-10-11-28(26(30)23-7-4-14-33-23)25(22(19)17-21)20-5-2-1-3-6-20/h1-9,14,17,25H,10-13,15-16,18H2
InChIKeyJVQFYKDGBRXPGA-UHFFFAOYSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 42860370
[5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42861169
N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860838
5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
CID 42860836
N-methyl-N-phenyl-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42860280
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022751
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 110288971
N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 46058697
N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334985
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 93336206
(2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one
CID 93336538

Frequently Asked Questions

What is the IUPAC name of 2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone (CID 46058065) is 2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone is O=C(COc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1cccs1)CC2)N1CCSCC1.
What is the InChIKey of 2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone?
The InChIKey is JVQFYKDGBRXPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S2/c29-24(27-12-15-32-16-13-27)18-31-21-9-8-19-10-11-28(26(30)23-7-4-14-33-23)25(22(19)17-21)20-5-2-1-3-6-20/h1-9,14,17,25H,10-13,15-16,18H2.
What are the key properties of 2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone?
2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone has a molecular weight of 478.64 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 46058065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).