3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane

C30H41FN2O2S — CID 142361270

About 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane

3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane (PubChem CID 142361270) has the molecular formula C30H41FN2O2S and a molecular weight of 512.74 g/mol. Its IUPAC name is 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane.

Molecular Properties

• Compound Name: 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane
• PubChem CID: 142361270
• Molecular Formula: C30H41FN2O2S
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.29
• IUPAC Name: 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane
• SMILES: CC.CCCOc1cc([C@H](C)NSCCCCCN2C(=O)c3ccccc3C2=C2CCC2)ccc1F
• InChI: InChI=1S/C28H35FN2O2S.C2H6/c1-3-17-33-26-19-22(14-15-25(26)29)20(2)30-34-18-8-4-7-16-31-27(21-10-9-11-21)23-12-5-6-13-24(23)28(31)32;1-2/h5-6,12-15,19-20,30H,3-4,7-11,16-18H2,1-2H3;1-2H3/t20-;/m0./s1
• InChIKey: PEKJSETYZDHIEZ-BDQAORGHSA-N
• XLogP: 8.16
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane?

The IUPAC name of 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane (CID 142361270) is 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane.

What is the SMILES notation for 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane?

The canonical SMILES for 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane is CC.CCCOc1cc([C@H](C)NSCCCCCN2C(=O)c3ccccc3C2=C2CCC2)ccc1F.

What is the InChIKey of 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane?

The InChIKey is PEKJSETYZDHIEZ-BDQAORGHSA-N. The full InChI is InChI=1S/C28H35FN2O2S.C2H6/c1-3-17-33-26-19-22(14-15-25(26)29)20(2)30-34-18-8-4-7-16-31-27(21-10-9-11-21)23-12-5-6-13-24(23)28(31)32;1-2/h5-6,12-15,19-20,30H,3-4,7-11,16-18H2,1-2H3;1-2H3/t20-;/m0./s1.

What are the key properties of 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane?

3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane has a molecular weight of 512.74 g/mol, XLogP of 8.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane is sourced from PubChem (CID 142361270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).