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

C23H29F6N3O5S — CID 155830787

IUPAC1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CNC2CCc3c(ccc(=O)n3CCN(C)C)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3OS.2C2HF3O2/c1-14-4-7-17(24-14)13-20-16-6-8-18-15(12-16)5-9-19(23)22(18)11-10-21(2)3;2*3-2(4,5)1(6)7/h4-5,7,9,16,20H,6,8,10-13H2,1-3H3;2*(H,6,7)
InChIKeyZGGYRGVXWUDXAS-UHFFFAOYSA-N
MW573.56 g/mol
LogP3.69
Rot. Bonds6

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

1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830787) has the molecular formula C23H29F6N3O5S and a molecular weight of 573.56 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830787
Molecular FormulaC23H29F6N3O5S
Molecular Weight573.56 g/mol
Exact Mass573.17
IUPAC Name1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CNC2CCc3c(ccc(=O)n3CCN(C)C)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3OS.2C2HF3O2/c1-14-4-7-17(24-14)13-20-16-6-8-18-15(12-16)5-9-19(23)22(18)11-10-21(2)3;2*3-2(4,5)1(6)7/h4-5,7,9,16,20H,6,8,10-13H2,1-3H3;2*(H,6,7)
InChIKeyZGGYRGVXWUDXAS-UHFFFAOYSA-N
XLogP3.69
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
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
5-[5-[(3,3-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one
CID 143120448
N-[1-(dimethylamino)propan-2-yl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171927306
5-[5-[[3-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-2-oxoimidazol-1-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one;2,2,2-trifluoroacetic acid
CID 175798618
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
N-(2-methyl-1-thiophen-2-ylpropyl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 46678729
1-[2-(1-Thiophen-2-ylethylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279959
1-[2-[(5-Methylthiophen-2-yl)methylamino]ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 63280259

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CNC2CCc3c(ccc(=O)n3CCN(C)C)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZGGYRGVXWUDXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.2C2HF3O2/c1-14-4-7-17(24-14)13-20-16-6-8-18-15(12-16)5-9-19(23)22(18)11-10-21(2)3;2*3-2(4,5)1(6)7/h4-5,7,9,16,20H,6,8,10-13H2,1-3H3;2*(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
1-[2-(dimethylamino)ethyl]-6-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.56 g/mol, XLogP of 3.69, 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-[(5-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).