4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal

C20H26FNO2S2 — CID 89295455

IUPAC4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal
SMILESO=CCCCSCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)cc1
InChIInChI=1S/C20H26FNO2S2/c21-17-5-3-16(4-6-17)15-19(24)9-7-18-8-10-20(25)22(18)11-14-26-13-2-1-12-23/h3-7,9,12,18-19,24H,1-2,8,10-11,13-15H2/b9-7+/t18-,19+/m0/s1
InChIKeyNLIZJPZBPJYWCO-HKBUGEINSA-N
MW395.57 g/mol
LogP3.79
Rot. Bonds11

About 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal

4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal (PubChem CID 89295455) has the molecular formula C20H26FNO2S2 and a molecular weight of 395.57 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal
PubChem CID89295455
Molecular FormulaC20H26FNO2S2
Molecular Weight395.57 g/mol
Exact Mass395.14
IUPAC Name4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal
SMILESO=CCCCSCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)cc1
InChIInChI=1S/C20H26FNO2S2/c21-17-5-3-16(4-6-17)15-19(24)9-7-18-8-10-20(25)22(18)11-14-26-13-2-1-12-23/h3-7,9,12,18-19,24H,1-2,8,10-11,13-15H2/b9-7+/t18-,19+/m0/s1
InChIKeyNLIZJPZBPJYWCO-HKBUGEINSA-N
XLogP3.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal?
The IUPAC name of 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal (CID 89295455) is 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal is O=CCCCSCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal?
The InChIKey is NLIZJPZBPJYWCO-HKBUGEINSA-N. The full InChI is InChI=1S/C20H26FNO2S2/c21-17-5-3-16(4-6-17)15-19(24)9-7-18-8-10-20(25)22(18)11-14-26-13-2-1-12-23/h3-7,9,12,18-19,24H,1-2,8,10-11,13-15H2/b9-7+/t18-,19+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal?
4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal has a molecular weight of 395.57 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanal is sourced from PubChem (CID 89295455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).