1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

C20H25F3N2O4S — CID 155845893

IUPAC1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCn1c2c(ccc1=O)CC(NCc1ccc(C)s1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2S.C2HF3O2/c1-13-3-6-16(23-13)12-19-15-5-7-17-14(11-15)4-8-18(21)20(17)9-10-22-2;3-2(4,5)1(6)7/h3-4,6,8,15,19H,5,7,9-12H2,1-2H3;(H,6,7)
InChIKeyDKHIFBGSCZFWIX-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.15
Rot. Bonds6

About 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155845893) has the molecular formula C20H25F3N2O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155845893
Molecular FormulaC20H25F3N2O4S
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCn1c2c(ccc1=O)CC(NCc1ccc(C)s1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O2S.C2HF3O2/c1-13-3-6-16(23-13)12-19-15-5-7-17-14(11-15)4-8-18(21)20(17)9-10-22-2;3-2(4,5)1(6)7/h3-4,6,8,15,19H,5,7,9-12H2,1-2H3;(H,6,7)
InChIKeyDKHIFBGSCZFWIX-UHFFFAOYSA-N
XLogP3.15
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one
CID 118718308
1-(Cyclopropylmethyl)-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 118744765
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 43042503
1-(2-Methoxyethyl)-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 155825290
1-[2-(Dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155830787
1-(2-Methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 155831591
1-[2-(Dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155851570
1-Ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 155853125
3-ethyl-5-[5-[(2-hydroxyethylamino)methyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one
CID 58808611
3-ethyl-5-[5-[(2-methoxyethylamino)methyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one
CID 58808705
3-ethyl-5-[5-[(2-methoxyethylamino)methyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one;hydrochloride
CID 67492479
5-[1-(2,5-Dimethylthiophen-3-yl)ethylamino]-1-(2-methoxyethyl)pyridin-2-one
CID 43733390

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (CID 155845893) is 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is COCCn1c2c(ccc1=O)CC(NCc1ccc(C)s1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is DKHIFBGSCZFWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S.C2HF3O2/c1-13-3-6-16(23-13)12-19-15-5-7-17-14(11-15)4-8-18(21)20(17)9-10-22-2;3-2(4,5)1(6)7/h3-4,6,8,15,19H,5,7,9-12H2,1-2H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 446.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).