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

C26H29N3O2S — CID 24968721

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
SMILESCc1cc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]c1=O
InChIInChI=1S/C26H29N3O2S/c1-19-17-20-7-8-21(18-23(20)27-26(19)30)31-15-3-2-10-28-11-13-29(14-12-28)24-5-4-6-25-22(24)9-16-32-25/h4-9,16-18H,2-3,10-15H2,1H3,(H,27,30)
InChIKeyPHLDMSHQFGMHOE-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.03
Rot. Bonds7

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

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one (PubChem CID 24968721) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
PubChem CID24968721
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
SMILESCc1cc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]c1=O
InChIInChI=1S/C26H29N3O2S/c1-19-17-20-7-8-21(18-23(20)27-26(19)30)31-15-3-2-10-28-11-13-29(14-12-28)24-5-4-6-25-22(24)9-16-32-25/h4-9,16-18H,2-3,10-15H2,1H3,(H,27,30)
InChIKeyPHLDMSHQFGMHOE-UHFFFAOYSA-N
XLogP5.03
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-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]-1H-quinolin-2-one;(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid
CID 161471650
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]quinoline
CID 122172695
3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]-1H-quinolin-2-one
CID 24963398
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-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate
CID 87190867
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] acetate;molecular hydrogen
CID 144550125

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one (CID 24968721) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one is Cc1cc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]c1=O.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one?
The InChIKey is PHLDMSHQFGMHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-19-17-20-7-8-21(18-23(20)27-26(19)30)31-15-3-2-10-28-11-13-29(14-12-28)24-5-4-6-25-22(24)9-16-32-25/h4-9,16-18H,2-3,10-15H2,1H3,(H,27,30).
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one has a molecular weight of 447.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one is sourced from PubChem (CID 24968721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).