6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C25H29N3O2S — CID 66886115

IUPAC6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc2N1
InChIInChI=1S/C25H29N3O2S/c29-25-9-6-19-18-20(7-8-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-5,7-8,10,17-18H,1-2,6,9,11-16H2,(H,26,29)
InChIKeyVPHRLRRZHMPEBH-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.77
Rot. Bonds7

About 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 66886115) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID66886115
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc2N1
InChIInChI=1S/C25H29N3O2S/c29-25-9-6-19-18-20(7-8-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-5,7-8,10,17-18H,1-2,6,9,11-16H2,(H,26,29)
InChIKeyVPHRLRRZHMPEBH-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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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 66886115) is 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc2N1.
What is the InChIKey of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VPHRLRRZHMPEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c29-25-9-6-19-18-20(7-8-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-5,7-8,10,17-18H,1-2,6,9,11-16H2,(H,26,29).
What are the key properties of 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[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 6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 66886115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).