[2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

C29H22F3NO3S — CID 67594492

IUPAC[2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(C(=O)Cc1ccsc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H22F3NO3S/c30-29(31,32)23-8-5-20(6-9-23)25-3-1-2-4-26(25)28(35)36-24-10-7-22-17-33(13-11-21(22)16-24)27(34)15-19-12-14-37-18-19/h1-10,12,14,16,18H,11,13,15,17H2
InChIKeyKQMQJEVONGMRFM-UHFFFAOYSA-N
MW521.56 g/mol
LogP6.78
Rot. Bonds5

About [2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67594492) has the molecular formula C29H22F3NO3S and a molecular weight of 521.56 g/mol. Its IUPAC name is [2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID67594492
Molecular FormulaC29H22F3NO3S
Molecular Weight521.56 g/mol
Exact Mass521.13
IUPAC Name[2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(C(=O)Cc1ccsc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H22F3NO3S/c30-29(31,32)23-8-5-20(6-9-23)25-3-1-2-4-26(25)28(35)36-24-10-7-22-17-33(13-11-21(22)16-24)27(34)15-19-12-14-37-18-19/h1-10,12,14,16,18H,11,13,15,17H2
InChIKeyKQMQJEVONGMRFM-UHFFFAOYSA-N
XLogP6.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67595151
[2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67593744
[2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594157
[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594535
[2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67593589
[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594404
[1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57068636
(1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57166252
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 55459920
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 91078707
N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54212965

Frequently Asked Questions

What is the IUPAC name of [2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67594492) is [2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(Oc1ccc2c(c1)CCN(C(=O)Cc1ccsc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is KQMQJEVONGMRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3NO3S/c30-29(31,32)23-8-5-20(6-9-23)25-3-1-2-4-26(25)28(35)36-24-10-7-22-17-33(13-11-21(22)16-24)27(34)15-19-12-14-37-18-19/h1-10,12,14,16,18H,11,13,15,17H2.
What are the key properties of [2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 521.56 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67594492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).