7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one

C25H27N3O3S — CID 134391639

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(OC(O)CCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
InChIInChI=1S/C25H27N3O3S/c29-24-9-7-18-6-8-19(17-21(18)26-24)31-25(30)5-2-11-27-12-14-28(15-13-27)22-3-1-4-23-20(22)10-16-32-23/h1,3-4,6-10,16-17,25,30H,2,5,11-15H2,(H,26,29)
InChIKeyBJBGOJMUXNFJIH-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.04
Rot. Bonds7

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one (PubChem CID 134391639) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one
PubChem CID134391639
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(OC(O)CCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
InChIInChI=1S/C25H27N3O3S/c29-24-9-7-18-6-8-19(17-21(18)26-24)31-25(30)5-2-11-27-12-14-28(15-13-27)22-3-1-4-23-20(22)10-16-32-23/h1,3-4,6-10,16-17,25,30H,2,5,11-15H2,(H,26,29)
InChIKeyBJBGOJMUXNFJIH-UHFFFAOYSA-N
XLogP4.04
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
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-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-1H-quinolin-2-one
CID 126682543
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-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;cyclohexylmethylcarbamic acid
CID 71295456
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]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
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-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one (CID 134391639) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one is O=c1ccc2ccc(OC(O)CCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one?
The InChIKey is BJBGOJMUXNFJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-24-9-7-18-6-8-19(17-21(18)26-24)31-25(30)5-2-11-27-12-14-28(15-13-27)22-3-1-4-23-20(22)10-16-32-23/h1,3-4,6-10,16-17,25,30H,2,5,11-15H2,(H,26,29).
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one has a molecular weight of 449.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 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]-1-hydroxybutoxy]-1H-quinolin-2-one is sourced from PubChem (CID 134391639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).