7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one

C30H36F3N3O3S — CID 89435428

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one
SMILESCC1(C)CC(=O)N(COCC(F)(F)F)c2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc21
InChIInChI=1S/C30H36F3N3O3S/c1-29(2)19-28(37)36(21-38-20-30(31,32)33)26-18-22(8-9-24(26)29)39-16-4-3-11-34-12-14-35(15-13-34)25-6-5-7-27-23(25)10-17-40-27/h5-10,17-18H,3-4,11-16,19-21H2,1-2H3
InChIKeyNFKUQKASMUSSMV-UHFFFAOYSA-N
MW575.70 g/mol
LogP6.43
Rot. Bonds10

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one (PubChem CID 89435428) has the molecular formula C30H36F3N3O3S and a molecular weight of 575.70 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one
PubChem CID89435428
Molecular FormulaC30H36F3N3O3S
Molecular Weight575.70 g/mol
Exact Mass575.24
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one
SMILESCC1(C)CC(=O)N(COCC(F)(F)F)c2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc21
InChIInChI=1S/C30H36F3N3O3S/c1-29(2)19-28(37)36(21-38-20-30(31,32)33)26-18-22(8-9-24(26)29)39-16-4-3-11-34-12-14-35(15-13-34)25-6-5-7-27-23(25)10-17-40-27/h5-10,17-18H,3-4,11-16,19-21H2,1-2H3
InChIKeyNFKUQKASMUSSMV-UHFFFAOYSA-N
XLogP6.43
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one with MolForge

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Related Compounds

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl 2-methylpentanoate
CID 89435376
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one
CID 134395118
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-2-oxo-3H-quinolin-1-yl]methyl N-decylcarbamate
CID 89435395
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl hexadecyl carbonate
CID 89435396
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate
CID 123700610
5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid
CID 151864058
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-pentylheptanoate
CID 89435180
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate
CID 123326608
18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid
CID 71295568
methyl 2-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxycarbonyl-methylamino]acetate
CID 89435392
bis[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl] 2,2,4,4-tetramethylhexanedioate
CID 154471910
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate
CID 89435547

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one (CID 89435428) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one is CC1(C)CC(=O)N(COCC(F)(F)F)c2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc21.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one?
The InChIKey is NFKUQKASMUSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O3S/c1-29(2)19-28(37)36(21-38-20-30(31,32)33)26-18-22(8-9-24(26)29)39-16-4-3-11-34-12-14-35(15-13-34)25-6-5-7-27-23(25)10-17-40-27/h5-10,17-18H,3-4,11-16,19-21H2,1-2H3.
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one has a molecular weight of 575.70 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,4-dimethyl-1-(2,2,2-trifluoroethoxymethyl)-3H-quinolin-2-one is sourced from PubChem (CID 89435428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).