7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid

C21H27F2NO3S — CID 10364316

IUPAC7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H27F2NO3S/c22-18-10-6-15(14-19(18)23)13-17(25)9-7-16-8-11-20(28)24(16)12-4-2-1-3-5-21(26)27/h6-7,9-10,14,16-17,25H,1-5,8,11-13H2,(H,26,27)/b9-7+/t16-,17+/m0/s1
InChIKeyCSQBEZNGMHQSEN-OLMWUWOUSA-N
MW411.51 g/mol
LogP4.25
Rot. Bonds11

About 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid (PubChem CID 10364316) has the molecular formula C21H27F2NO3S and a molecular weight of 411.51 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
PubChem CID10364316
Molecular FormulaC21H27F2NO3S
Molecular Weight411.51 g/mol
Exact Mass411.17
IUPAC Name7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H27F2NO3S/c22-18-10-6-15(14-19(18)23)13-17(25)9-7-16-8-11-20(28)24(16)12-4-2-1-3-5-21(26)27/h6-7,9-10,14,16-17,25H,1-5,8,11-13H2,(H,26,27)/b9-7+/t16-,17+/m0/s1
InChIKeyCSQBEZNGMHQSEN-OLMWUWOUSA-N
XLogP4.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid 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 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid (CID 10364316) is 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
The InChIKey is CSQBEZNGMHQSEN-OLMWUWOUSA-N. The full InChI is InChI=1S/C21H27F2NO3S/c22-18-10-6-15(14-19(18)23)13-17(25)9-7-16-8-11-20(28)24(16)12-4-2-1-3-5-21(26)27/h6-7,9-10,14,16-17,25H,1-5,8,11-13H2,(H,26,27)/b9-7+/t16-,17+/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid has a molecular weight of 411.51 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3S)-4-(3,4-difluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10364316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).