7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one

C25H29N3O3S — CID 66885287

IUPAC7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCOCCN3CCN(c4cccc5sccc45)CC3)cc2N1
InChIInChI=1S/C25H29N3O3S/c29-25-7-5-19-4-6-20(18-22(19)26-25)31-16-15-30-14-13-27-9-11-28(12-10-27)23-2-1-3-24-21(23)8-17-32-24/h1-4,6,8,17-18H,5,7,9-16H2,(H,26,29)
InChIKeyMOISFIHQAJXBGP-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.00
Rot. Bonds8

About 7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one

7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 66885287) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID66885287
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCOCCN3CCN(c4cccc5sccc45)CC3)cc2N1
InChIInChI=1S/C25H29N3O3S/c29-25-7-5-19-4-6-20(18-22(19)26-25)31-16-15-30-14-13-27-9-11-28(12-10-27)23-2-1-3-24-21(23)8-17-32-24/h1-4,6,8,17-18H,5,7,9-16H2,(H,26,29)
InChIKeyMOISFIHQAJXBGP-UHFFFAOYSA-N
XLogP4.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one (CID 66885287) is 7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCOCCN3CCN(c4cccc5sccc45)CC3)cc2N1.
What is the InChIKey of 7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MOISFIHQAJXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c29-25-7-5-19-4-6-20(18-22(19)26-25)31-16-15-30-14-13-27-9-11-28(12-10-27)23-2-1-3-24-21(23)8-17-32-24/h1-4,6,8,17-18H,5,7,9-16H2,(H,26,29).
What are the key properties of 7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 451.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethoxy]ethoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 66885287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).