[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate

C29H34FN3O3S — CID 170171796

IUPAC[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate
SMILESCCCC(C)C(=O)ON1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21
InChIInChI=1S/C29H34FN3O3S/c1-3-4-20(2)29(35)36-33-25-17-21(5-6-22(25)7-8-28(33)34)9-11-31-12-14-32(15-13-31)26-18-23(30)19-27-24(26)10-16-37-27/h5-6,10,16-20H,3-4,7-9,11-15H2,1-2H3
InChIKeyMNSYTMLKTDZHSF-UHFFFAOYSA-N
MW523.67 g/mol
LogP5.58
Rot. Bonds8

About [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate

[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate (PubChem CID 170171796) has the molecular formula C29H34FN3O3S and a molecular weight of 523.67 g/mol. Its IUPAC name is [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate.

Molecular Properties

Compound Name[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate
PubChem CID170171796
Molecular FormulaC29H34FN3O3S
Molecular Weight523.67 g/mol
Exact Mass523.23
IUPAC Name[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate
SMILESCCCC(C)C(=O)ON1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21
InChIInChI=1S/C29H34FN3O3S/c1-3-4-20(2)29(35)36-33-25-17-21(5-6-22(25)7-8-28(33)34)9-11-31-12-14-32(15-13-31)26-18-23(30)19-27-24(26)10-16-37-27/h5-6,10,16-20H,3-4,7-9,11-15H2,1-2H3
InChIKeyMNSYTMLKTDZHSF-UHFFFAOYSA-N
XLogP5.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate?
The IUPAC name of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate (CID 170171796) is [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate.
What is the SMILES notation for [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate?
The canonical SMILES for [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate is CCCC(C)C(=O)ON1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21.
What is the InChIKey of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate?
The InChIKey is MNSYTMLKTDZHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3S/c1-3-4-20(2)29(35)36-33-25-17-21(5-6-22(25)7-8-28(33)34)9-11-31-12-14-32(15-13-31)26-18-23(30)19-27-24(26)10-16-37-27/h5-6,10,16-20H,3-4,7-9,11-15H2,1-2H3.
What are the key properties of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate?
[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate has a molecular weight of 523.67 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylpentanoate is sourced from PubChem (CID 170171796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).