1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

C19H23F3N2O4S — CID 155831591

IUPAC1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCn1c2c(ccc1=O)CC(NCc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2O2S.C2HF3O2/c1-21-8-7-19-16-4-3-15(10-14(16)2-5-17(19)20)18-11-13-6-9-22-12-13;3-2(4,5)1(6)7/h2,5-6,9,12,15,18H,3-4,7-8,10-11H2,1H3;(H,6,7)
InChIKeyNVGKLVOVRBRCAZ-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.84
Rot. Bonds6

About 1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155831591) has the molecular formula C19H23F3N2O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155831591
Molecular FormulaC19H23F3N2O4S
Molecular Weight432.46 g/mol
Exact Mass432.13
IUPAC Name1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCn1c2c(ccc1=O)CC(NCc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2O2S.C2HF3O2/c1-21-8-7-19-16-4-3-15(10-14(16)2-5-17(19)20)18-11-13-6-9-22-12-13;3-2(4,5)1(6)7/h2,5-6,9,12,15,18H,3-4,7-8,10-11H2,1H3;(H,6,7)
InChIKeyNVGKLVOVRBRCAZ-UHFFFAOYSA-N
XLogP2.84
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (CID 155831591) is 1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is COCCn1c2c(ccc1=O)CC(NCc1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NVGKLVOVRBRCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S.C2HF3O2/c1-21-8-7-19-16-4-3-15(10-14(16)2-5-17(19)20)18-11-13-6-9-22-12-13;3-2(4,5)1(6)7/h2,5-6,9,12,15,18H,3-4,7-8,10-11H2,1H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.46 g/mol, XLogP of 2.84, 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-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).