1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one

C26H31N3OS — CID 66884093

IUPAC1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2ccccc2N1CCCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C26H31N3OS/c30-26-12-11-21-7-2-3-8-23(21)29(26)15-5-1-4-14-27-16-18-28(19-17-27)24-9-6-10-25-22(24)13-20-31-25/h2-3,6-10,13,20H,1,4-5,11-12,14-19H2
InChIKeyUYLAEYTXDWXVNM-UHFFFAOYSA-N
MW433.62 g/mol
LogP5.17
Rot. Bonds7

About 1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one

1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one (PubChem CID 66884093) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one
PubChem CID66884093
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Name1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2ccccc2N1CCCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C26H31N3OS/c30-26-12-11-21-7-2-3-8-23(21)29(26)15-5-1-4-14-27-16-18-28(19-17-27)24-9-6-10-25-22(24)13-20-31-25/h2-3,6-10,13,20H,1,4-5,11-12,14-19H2
InChIKeyUYLAEYTXDWXVNM-UHFFFAOYSA-N
XLogP5.17
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one (CID 66884093) is 1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one is O=C1CCc2ccccc2N1CCCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one?
The InChIKey is UYLAEYTXDWXVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c30-26-12-11-21-7-2-3-8-23(21)29(26)15-5-1-4-14-27-16-18-28(19-17-27)24-9-6-10-25-22(24)13-20-31-25/h2-3,6-10,13,20H,1,4-5,11-12,14-19H2.
What are the key properties of 1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one?
1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one has a molecular weight of 433.62 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 66884093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).