2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide

C25H23F3N2O4S — CID 67366569

IUPAC2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2cc(C(F)(F)F)ccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1
InChIInChI=1S/C25H23F3N2O4S/c1-33-11-10-30-22(20-7-4-12-35-20)21(23(31)29-16-5-3-6-17(14-16)34-2)18-9-8-15(25(26,27)28)13-19(18)24(30)32/h3-9,12-14,21-22H,10-11H2,1-2H3,(H,29,31)
InChIKeyWNANSVRVFMVQCH-UHFFFAOYSA-N
MW504.53 g/mol
LogP5.34
Rot. Bonds7

About 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 67366569) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID67366569
Molecular FormulaC25H23F3N2O4S
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC Name2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2cc(C(F)(F)F)ccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1
InChIInChI=1S/C25H23F3N2O4S/c1-33-11-10-30-22(20-7-4-12-35-20)21(23(31)29-16-5-3-6-17(14-16)34-2)18-9-8-15(25(26,27)28)13-19(18)24(30)32/h3-9,12-14,21-22H,10-11H2,1-2H3,(H,29,31)
InChIKeyWNANSVRVFMVQCH-UHFFFAOYSA-N
XLogP5.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-{[(2,4-dimethylphenyl)carbonyl]amino}-2-methoxyphenyl)thiophene-2-carboxamide
CID 1088354
6,7-dimethoxy-2-methyl-1-oxo-3-thien-2-yl-N-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22422328
N-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549210
N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549247
N-(2,5-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549248
N-(4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549348
2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549488
(3S,4S)-N-(2-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92361910
(3S,4S)-N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92361934
(3S,4S)-N-(4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92362223
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134136941
(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(5-methoxythiophen-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 155521954

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 67366569) is 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2cc(C(F)(F)F)ccc2C(C(=O)Nc2cccc(OC)c2)C1c1cccs1.
What is the InChIKey of 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WNANSVRVFMVQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-33-11-10-30-22(20-7-4-12-35-20)21(23(31)29-16-5-3-6-17(14-16)34-2)18-9-8-15(25(26,27)28)13-19(18)24(30)32/h3-9,12-14,21-22H,10-11H2,1-2H3,(H,29,31).
What are the key properties of 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 504.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-thiophen-2-yl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 67366569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).