5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid

C27H26F3N3O5S — CID 66893185

IUPAC5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)c2sc3c(c2OCc2ccccc2)c(=O)n(C)c2ccccc32)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O3S.C2HF3O2/c1-26-12-14-28(15-13-26)25(30)23-21(31-16-17-8-4-3-5-9-17)20-22(32-23)18-10-6-7-11-19(18)27(2)24(20)29;3-2(4,5)1(6)7/h3-11H,12-16H2,1-2H3;(H,6,7)
InChIKeyKPCMLSNBKCYYSV-UHFFFAOYSA-N
MW561.58 g/mol
LogP4.35
Rot. Bonds4

About 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid

5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 66893185) has the molecular formula C27H26F3N3O5S and a molecular weight of 561.58 g/mol. Its IUPAC name is 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID66893185
Molecular FormulaC27H26F3N3O5S
Molecular Weight561.58 g/mol
Exact Mass561.15
IUPAC Name5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)c2sc3c(c2OCc2ccccc2)c(=O)n(C)c2ccccc32)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O3S.C2HF3O2/c1-26-12-14-28(15-13-26)25(30)23-21(31-16-17-8-4-3-5-9-17)20-22(32-23)18-10-6-7-11-19(18)27(2)24(20)29;3-2(4,5)1(6)7/h3-11H,12-16H2,1-2H3;(H,6,7)
InChIKeyKPCMLSNBKCYYSV-UHFFFAOYSA-N
XLogP4.35
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(4-ethylpiperazine-1-carbonyl)-3-methoxy-5-methylthieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
CID 66892869
5-methyl-4-oxo-N-(oxolan-2-ylmethyl)-3-(pyridin-4-ylmethoxy)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66893323
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
N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66891059
N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892596
5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 123734493
2-(2,6-dimethylmorpholine-4-carbonyl)-3-methoxy-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
CID 66892684
5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
CID 66893373
(3-methoxy-1-benzothiophen-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 53014197
[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78834023
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carbaldehyde
CID 88591989

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid (CID 66893185) is 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)c2sc3c(c2OCc2ccccc2)c(=O)n(C)c2ccccc32)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is KPCMLSNBKCYYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S.C2HF3O2/c1-26-12-14-28(15-13-26)25(30)23-21(31-16-17-8-4-3-5-9-17)20-22(32-23)18-10-6-7-11-19(18)27(2)24(20)29;3-2(4,5)1(6)7/h3-11H,12-16H2,1-2H3;(H,6,7).
What are the key properties of 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid?
5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 561.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66893185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).