N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H25FN2O3S — CID 22549116

IUPACN-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C25H25FN2O3S/c1-3-27(18-12-10-17(26)11-13-18)25(30)22-19-7-4-5-8-20(19)24(29)28(14-15-31-2)23(22)21-9-6-16-32-21/h4-13,16,22-23H,3,14-15H2,1-2H3
InChIKeyNEMKGVNXSUOUHO-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.87
Rot. Bonds7

About N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549116) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549116
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC NameN-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C25H25FN2O3S/c1-3-27(18-12-10-17(26)11-13-18)25(30)22-19-7-4-5-8-20(19)24(29)28(14-15-31-2)23(22)21-9-6-16-32-21/h4-13,16,22-23H,3,14-15H2,1-2H3
InChIKeyNEMKGVNXSUOUHO-UHFFFAOYSA-N
XLogP4.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,5-diethyl-4-oxo-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide
CID 16008988
5-ethyl-N-(2-fluorophenyl)-N-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 16193862
N-(3-Chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549203
2-(2-Methylpropyl)-1-oxo-3-(thiophen-2-YL)-N-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549204
N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549207
N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549209
N-(2-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549213
N-(4-Ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549260
N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549341
N-(4-acetylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549344
N-(3-Acetylphenyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549359
N-(2,5-Difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549362

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549116) is N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCN(C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1cccs1)c1ccc(F)cc1.
What is the InChIKey of N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is NEMKGVNXSUOUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-3-27(18-12-10-17(26)11-13-18)25(30)22-19-7-4-5-8-20(19)24(29)28(14-15-31-2)23(22)21-9-6-16-32-21/h4-13,16,22-23H,3,14-15H2,1-2H3.
What are the key properties of N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 452.55 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).