7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one

C19H20N2O2S — CID 141374732

IUPAC7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2cccc(S)c2)Cc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C19H20N2O2S/c22-19-17-12-15(21-8-6-20-7-9-21)5-4-13(17)11-18(23-19)14-2-1-3-16(24)10-14/h1-5,10,12,18,20,24H,6-9,11H2
InChIKeyFBBSVYJKJGZGDP-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.84
Rot. Bonds2

About 7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one

7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one (PubChem CID 141374732) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one
PubChem CID141374732
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2cccc(S)c2)Cc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C19H20N2O2S/c22-19-17-12-15(21-8-6-20-7-9-21)5-4-13(17)11-18(23-19)14-2-1-3-16(24)10-14/h1-5,10,12,18,20,24H,6-9,11H2
InChIKeyFBBSVYJKJGZGDP-UHFFFAOYSA-N
XLogP2.84
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of 7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one (CID 141374732) is 7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one is O=C1OC(c2cccc(S)c2)Cc2ccc(N3CCNCC3)cc21.
What is the InChIKey of 7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one?
The InChIKey is FBBSVYJKJGZGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c22-19-17-12-15(21-8-6-20-7-9-21)5-4-13(17)11-18(23-19)14-2-1-3-16(24)10-14/h1-5,10,12,18,20,24H,6-9,11H2.
What are the key properties of 7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one?
7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one has a molecular weight of 340.45 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 141374732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).