2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde

C23H26FN3OS — CID 87623701

IUPAC2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
SMILESCc1cc2c(cc1C)C(C(C=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H26FN3OS/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)22(19)21(14-28)26-10-8-25(3)9-11-26/h4-7,12-14,21-22H,8-11H2,1-3H3
InChIKeyKVIPAKWBNGFMIQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.49
Rot. Bonds4

About 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde

2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde (PubChem CID 87623701) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
PubChem CID87623701
Molecular FormulaC23H26FN3OS
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
SMILESCc1cc2c(cc1C)C(C(C=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H26FN3OS/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)22(19)21(14-28)26-10-8-25(3)9-11-26/h4-7,12-14,21-22H,8-11H2,1-3H3
InChIKeyKVIPAKWBNGFMIQ-UHFFFAOYSA-N
XLogP3.49
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23084559
2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione
CID 87623342
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial
CID 87623669
2-[2-(4-Fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone
CID 87623702
3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal
CID 87623826
2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
CID 87624422
2-[2-(4-Fluorophenyl)-5,6-dimethyl-3-sulfanyl-1,3-dihydroisoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 141093093
[2-(3-Fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 141201390
2-[2-(4-Fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174486920
S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate
CID 23084576

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde (CID 87623701) is 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde is Cc1cc2c(cc1C)C(C(C=O)N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The InChIKey is KVIPAKWBNGFMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3OS/c1-15-12-19-20(13-16(15)2)23(29)27(18-6-4-17(24)5-7-18)22(19)21(14-28)26-10-8-25(3)9-11-26/h4-7,12-14,21-22H,8-11H2,1-3H3.
What are the key properties of 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde has a molecular weight of 411.55 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde is sourced from PubChem (CID 87623701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).