8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C25H29N3O2S — CID 122172711

IUPAC8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cccc(OCCCCN3CCN(c4cccc5sccc45)CC3)c2N1
InChIInChI=1S/C25H29N3O2S/c29-24-10-9-19-5-3-7-22(25(19)26-24)30-17-2-1-12-27-13-15-28(16-14-27)21-6-4-8-23-20(21)11-18-31-23/h3-8,11,18H,1-2,9-10,12-17H2,(H,26,29)
InChIKeyCBNYHELABKZQEM-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.77
Rot. Bonds7

About 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 122172711) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID122172711
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cccc(OCCCCN3CCN(c4cccc5sccc45)CC3)c2N1
InChIInChI=1S/C25H29N3O2S/c29-24-10-9-19-5-3-7-22(25(19)26-24)30-17-2-1-12-27-13-15-28(16-14-27)21-6-4-8-23-20(21)11-18-31-23/h3-8,11,18H,1-2,9-10,12-17H2,(H,26,29)
InChIKeyCBNYHELABKZQEM-UHFFFAOYSA-N
XLogP4.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.77
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-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978936
4-[4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
CID 162646896
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978937
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11857245
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978815
7-[(E)-4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]but-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968726
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one
CID 66885300
7-[4-[4-(1-benzothiophen-4-yl)-2-methylpiperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 122172690
1-[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122172694
8-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-5-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 122172713
US10174011, Example 72
CID 129186525
US10174011, Example 78
CID 129186540

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 122172711) is 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cccc(OCCCCN3CCN(c4cccc5sccc45)CC3)c2N1.
What is the InChIKey of 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is CBNYHELABKZQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c29-24-10-9-19-5-3-7-22(25(19)26-24)30-17-2-1-12-27-13-15-28(16-14-27)21-6-4-8-23-20(21)11-18-31-23/h3-8,11,18H,1-2,9-10,12-17H2,(H,26,29).
What are the key properties of 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 435.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 122172711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).