1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O5S — CID 155851570

IUPAC1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCn1c2c(ccc1=O)CC(NCc1cccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3OS.2C2HF3O2/c1-20(2)9-10-21-17-7-6-15(12-14(17)5-8-18(21)22)19-13-16-4-3-11-23-16;2*3-2(4,5)1(6)7/h3-5,8,11,15,19H,6-7,9-10,12-13H2,1-2H3;2*(H,6,7)
InChIKeyPKIUTKJFQCFPKG-UHFFFAOYSA-N
MW559.53 g/mol
LogP3.39
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)

1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851570) has the molecular formula C22H27F6N3O5S and a molecular weight of 559.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851570
Molecular FormulaC22H27F6N3O5S
Molecular Weight559.53 g/mol
Exact Mass559.16
IUPAC Name1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCn1c2c(ccc1=O)CC(NCc1cccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3OS.2C2HF3O2/c1-20(2)9-10-21-17-7-6-15(12-14(17)5-8-18(21)22)19-13-16-4-3-11-23-16;2*3-2(4,5)1(6)7/h3-5,8,11,15,19H,6-7,9-10,12-13H2,1-2H3;2*(H,6,7)
InChIKeyPKIUTKJFQCFPKG-UHFFFAOYSA-N
XLogP3.39
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.53
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(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
CID 118744766
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 56809859
1-[2-(Dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid
CID 118743253
N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118744579
1-(Cyclopropylmethyl)-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 118744765
2,2,2-trifluoro-N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-thiophen-2-ylpyridin-3-yl]acetamide
CID 9848697
1-Propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one
CID 10064373
1-[2-[Ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 17415951
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 31735887
N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 31735890
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 45849220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155851570) is 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CCn1c2c(ccc1=O)CC(NCc1cccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PKIUTKJFQCFPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.2C2HF3O2/c1-20(2)9-10-21-17-7-6-15(12-14(17)5-8-18(21)22)19-13-16-4-3-11-23-16;2*3-2(4,5)1(6)7/h3-5,8,11,15,19H,6-7,9-10,12-13H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-6-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).