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

C22H27F6N3O5S — CID 155836123

IUPAC1-[2-(dimethylamino)ethyl]-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCn1c2c(ccc1=O)CC(NCc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3OS.2C2HF3O2/c1-20(2)8-9-21-17-5-4-16(11-15(17)3-6-18(21)22)19-12-14-7-10-23-13-14;2*3-2(4,5)1(6)7/h3,6-7,10,13,16,19H,4-5,8-9,11-12H2,1-2H3;2*(H,6,7)
InChIKeyJCFQMMOKILMMCP-UHFFFAOYSA-N
MW559.53 g/mol
LogP3.39
Rot. Bonds6

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

1-[2-(dimethylamino)ethyl]-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836123) has the molecular formula C22H27F6N3O5S and a molecular weight of 559.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836123
Molecular FormulaC22H27F6N3O5S
Molecular Weight559.53 g/mol
Exact Mass559.16
IUPAC Name1-[2-(dimethylamino)ethyl]-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCn1c2c(ccc1=O)CC(NCc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3OS.2C2HF3O2/c1-20(2)8-9-21-17-5-4-16(11-15(17)3-6-18(21)22)19-12-14-7-10-23-13-14;2*3-2(4,5)1(6)7/h3,6-7,10,13,16,19H,4-5,8-9,11-12H2,1-2H3;2*(H,6,7)
InChIKeyJCFQMMOKILMMCP-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155836123) is 1-[2-(dimethylamino)ethyl]-6-(thiophen-3-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-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CCn1c2c(ccc1=O)CC(NCc1ccsc1)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-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JCFQMMOKILMMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.2C2HF3O2/c1-20(2)8-9-21-17-5-4-16(11-15(17)3-6-18(21)22)19-12-14-7-10-23-13-14;2*3-2(4,5)1(6)7/h3,6-7,10,13,16,19H,4-5,8-9,11-12H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-6-(thiophen-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid)?
1-[2-(dimethylamino)ethyl]-6-(thiophen-3-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-3-ylmethylamino)-5,6,7,8-tetrahydroquinolin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).