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

C18H21F3N2O3S — CID 155853125

IUPAC1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCCn1c2c(ccc1=O)CC(NCc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2OS.C2HF3O2/c1-2-18-15-5-4-14(9-13(15)3-6-16(18)19)17-10-12-7-8-20-11-12;3-2(4,5)1(6)7/h3,6-8,11,14,17H,2,4-5,9-10H2,1H3;(H,6,7)
InChIKeyWGGXNMWRTHUIGS-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.21
Rot. Bonds4

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

1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155853125) has the molecular formula C18H21F3N2O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155853125
Molecular FormulaC18H21F3N2O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC Name1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCCn1c2c(ccc1=O)CC(NCc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2OS.C2HF3O2/c1-2-18-15-5-4-14(9-13(15)3-6-16(18)19)17-10-12-7-8-20-11-12;3-2(4,5)1(6)7/h3,6-8,11,14,17H,2,4-5,9-10H2,1H3;(H,6,7)
InChIKeyWGGXNMWRTHUIGS-UHFFFAOYSA-N
XLogP3.21
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (CID 155853125) is 1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is CCn1c2c(ccc1=O)CC(NCc1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WGGXNMWRTHUIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS.C2HF3O2/c1-2-18-15-5-4-14(9-13(15)3-6-16(18)19)17-10-12-7-8-20-11-12;3-2(4,5)1(6)7/h3,6-8,11,14,17H,2,4-5,9-10H2,1H3;(H,6,7).
What are the key properties of 1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 402.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).