N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

C27H26F3N3O6S — CID 66892835

IUPACN-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(=O)NCCN(C)C)sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O4S.C2HF3O2/c1-27(2)14-13-26-24(30)23-21(32-3)20-22(33-23)17-11-7-8-12-18(17)28(25(20)31)15-19(29)16-9-5-4-6-10-16;3-2(4,5)1(6)7/h4-12H,13-15H2,1-3H3,(H,26,30);(H,6,7)
InChIKeyJVCWBJXKBRPAAV-UHFFFAOYSA-N
MW577.58 g/mol
LogP4.03
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66892835) has the molecular formula C27H26F3N3O6S and a molecular weight of 577.58 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66892835
Molecular FormulaC27H26F3N3O6S
Molecular Weight577.58 g/mol
Exact Mass577.15
IUPAC NameN-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(=O)NCCN(C)C)sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O4S.C2HF3O2/c1-27(2)14-13-26-24(30)23-21(32-3)20-22(33-23)17-11-7-8-12-18(17)28(25(20)31)15-19(29)16-9-5-4-6-10-16;3-2(4,5)1(6)7/h4-12H,13-15H2,1-3H3,(H,26,30);(H,6,7)
InChIKeyJVCWBJXKBRPAAV-UHFFFAOYSA-N
XLogP4.03
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-methoxy-N-(4-methylpentyl)-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide
CID 58092844
N-ethyl-3-methoxy-N-methyl-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide
CID 70809892
3-methoxy-4-oxo-5-phenacyl-N-(2-pyrrolidin-2-ylethyl)thieno[3,2-c]quinoline-2-carboxamide;hydrochloride
CID 162323075
N-[(1-acetylpiperidin-2-yl)methyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide
CID 123903317
3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892168
N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66891059
3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892790
3-methoxy-N-[3-[2-(methylamino)ethylamino]propyl]-4-oxo-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide
CID 147234724
methane;3-methoxy-4-oxo-N-(2-piperidin-1-ylethyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide
CID 157152915
N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892596
3-methoxy-1-methyl-N-[3-(methylamino)propyl]-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
CID 70973256
2-(4-ethylpiperazine-1-carbonyl)-3-methoxy-5-methylthieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
CID 66892869

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (CID 66892835) is N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is COc1c(C(=O)NCCN(C)C)sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JVCWBJXKBRPAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S.C2HF3O2/c1-27(2)14-13-26-24(30)23-21(32-3)20-22(33-23)17-11-7-8-12-18(17)28(25(20)31)15-19(29)16-9-5-4-6-10-16;3-2(4,5)1(6)7/h4-12H,13-15H2,1-3H3,(H,26,30);(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-methoxy-4-oxo-5-phenacylthieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66892835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).