N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C23H19F3N2O3S — CID 46209025

IUPACN-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC(F)(F)F)C2c2cccs2)c1
InChIInChI=1S/C23H19F3N2O3S/c1-31-15-7-4-6-14(12-15)27-21(29)19-16-8-2-3-9-17(16)22(30)28(13-23(24,25)26)20(19)18-10-5-11-32-18/h2-12,19-20H,13H2,1H3,(H,27,29)
InChIKeyIHNQHJWWRRSEIS-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.24
Rot. Bonds5

About N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46209025) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46209025
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC NameN-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC(F)(F)F)C2c2cccs2)c1
InChIInChI=1S/C23H19F3N2O3S/c1-31-15-7-4-6-14(12-15)27-21(29)19-16-8-2-3-9-17(16)22(30)28(13-23(24,25)26)20(19)18-10-5-11-32-18/h2-12,19-20H,13H2,1H3,(H,27,29)
InChIKeyIHNQHJWWRRSEIS-UHFFFAOYSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 46209025) is N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is COc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC(F)(F)F)C2c2cccs2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is IHNQHJWWRRSEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-31-15-7-4-6-14(12-15)27-21(29)19-16-8-2-3-9-17(16)22(30)28(13-23(24,25)26)20(19)18-10-5-11-32-18/h2-12,19-20H,13H2,1H3,(H,27,29).
What are the key properties of N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46209025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).