7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid

C25H29N3O6S2 — CID 66885812

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
SMILESO=S(=O)(O)O.O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
InChIInChI=1S/C25H27N3O2S.H2O4S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24;1-5(2,3)4/h3-10,17-18H,1-2,11-16H2,(H,26,29);(H2,1,2,3,4)
InChIKeyDRMWSLNCIGFGQH-UHFFFAOYSA-N
MW531.66 g/mol
LogP4.07
Rot. Bonds7

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid (PubChem CID 66885812) has the molecular formula C25H29N3O6S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
PubChem CID66885812
Molecular FormulaC25H29N3O6S2
Molecular Weight531.66 g/mol
Exact Mass531.15
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
SMILESO=S(=O)(O)O.O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
InChIInChI=1S/C25H27N3O2S.H2O4S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24;1-5(2,3)4/h3-10,17-18H,1-2,11-16H2,(H,26,29);(H2,1,2,3,4)
InChIKeyDRMWSLNCIGFGQH-UHFFFAOYSA-N
XLogP4.07
TPSA123.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
CID 102602660
7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 169434962
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one
CID 134391639
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid
CID 161471650
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;cyclohexylmethylcarbamic acid
CID 71295456
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
CID 171381227
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-1H-quinolin-2-one
CID 126682543
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide
CID 141457591
1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane
CID 160792277
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid
CID 138558286

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid (CID 66885812) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid is O=S(=O)(O)O.O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid?
The InChIKey is DRMWSLNCIGFGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S.H2O4S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24;1-5(2,3)4/h3-10,17-18H,1-2,11-16H2,(H,26,29);(H2,1,2,3,4).
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid has a molecular weight of 531.66 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid is sourced from PubChem (CID 66885812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).