7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one

C29H31N3O3S — CID 89435589

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one
SMILESO=C(C1CC1)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C29H31N3O3S/c33-28-11-9-21-8-10-23(20-26(21)32(28)29(34)22-6-7-22)35-18-2-1-13-30-14-16-31(17-15-30)25-4-3-5-27-24(25)12-19-36-27/h3-5,8-12,19-20,22H,1-2,6-7,13-18H2
InChIKeyBRSJUOLPNVEWKL-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.25
Rot. Bonds8

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

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one (PubChem CID 89435589) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one
PubChem CID89435589
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one
SMILESO=C(C1CC1)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
InChIInChI=1S/C29H31N3O3S/c33-28-11-9-21-8-10-23(20-26(21)32(28)29(34)22-6-7-22)35-18-2-1-13-30-14-16-31(17-15-30)25-4-3-5-27-24(25)12-19-36-27/h3-5,8-12,19-20,22H,1-2,6-7,13-18H2
InChIKeyBRSJUOLPNVEWKL-UHFFFAOYSA-N
XLogP5.25
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one
CID 89435583
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate
CID 89435496
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one
CID 89435431
calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate
CID 140666088
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
2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide
CID 89435460
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-chlorobutyl carbonate
CID 144550110
1-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N,N-dimethylcarbamate
CID 89435467
14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid
CID 150847282
methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate
CID 89435321
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate
CID 123254582
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate
CID 89435627

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one (CID 89435589) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one is O=C(C1CC1)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one?
The InChIKey is BRSJUOLPNVEWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c33-28-11-9-21-8-10-23(20-26(21)32(28)29(34)22-6-7-22)35-18-2-1-13-30-14-16-31(17-15-30)25-4-3-5-27-24(25)12-19-36-27/h3-5,8-12,19-20,22H,1-2,6-7,13-18H2.
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one has a molecular weight of 501.65 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 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]-1-(cyclopropanecarbonyl)quinolin-2-one is sourced from PubChem (CID 89435589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).