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

C25H27N3O2S — CID 134148608

IUPAC8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
SMILESO=c1ccc2cccc(OCCCCN3CCN(c4cccc5sccc45)CC3)c2[nH]1
InChIInChI=1S/C25H27N3O2S/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/h3-11,18H,1-2,12-17H2,(H,26,29)
InChIKeyUUYQVYOWXJXSAJ-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.72
Rot. Bonds7

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

8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one (PubChem CID 134148608) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
PubChem CID134148608
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
SMILESO=c1ccc2cccc(OCCCCN3CCN(c4cccc5sccc45)CC3)c2[nH]1
InChIInChI=1S/C25H27N3O2S/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/h3-11,18H,1-2,12-17H2,(H,26,29)
InChIKeyUUYQVYOWXJXSAJ-UHFFFAOYSA-N
XLogP4.72
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one?
The IUPAC name of 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one (CID 134148608) is 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one.
What is the SMILES notation for 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one?
The canonical SMILES for 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one is O=c1ccc2cccc(OCCCCN3CCN(c4cccc5sccc45)CC3)c2[nH]1.
What is the InChIKey of 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one?
The InChIKey is UUYQVYOWXJXSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/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/h3-11,18H,1-2,12-17H2,(H,26,29).
What are the key properties of 8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one?
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one has a molecular weight of 433.58 g/mol, XLogP of 4.72, 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]-1H-quinolin-2-one is sourced from PubChem (CID 134148608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).