(2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one

C20H19NO3S2 — CID 158008753

IUPAC(2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one
SMILESO=C1CC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)CCCCO)cc2)s1
InChIInChI=1S/C20H19NO3S2/c22-10-2-1-3-17(23)13-4-6-14(7-5-13)19-9-8-15(26-19)11-16-18(24)12-20(25)21-16/h4-9,11,22H,1-3,10,12H2,(H,21,25)/b16-11+
InChIKeyUKHGMNLGYGBEHY-LFIBNONCSA-N
MW385.51 g/mol
LogP3.99
Rot. Bonds7

About (2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one

(2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one (PubChem CID 158008753) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one.

Molecular Properties

Compound Name(2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one
PubChem CID158008753
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name(2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one
SMILESO=C1CC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)CCCCO)cc2)s1
InChIInChI=1S/C20H19NO3S2/c22-10-2-1-3-17(23)13-4-6-14(7-5-13)19-9-8-15(26-19)11-16-18(24)12-20(25)21-16/h4-9,11,22H,1-3,10,12H2,(H,21,25)/b16-11+
InChIKeyUKHGMNLGYGBEHY-LFIBNONCSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one?
The IUPAC name of (2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one (CID 158008753) is (2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one.
What is the SMILES notation for (2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one?
The canonical SMILES for (2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one is O=C1CC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)CCCCO)cc2)s1.
What is the InChIKey of (2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one?
The InChIKey is UKHGMNLGYGBEHY-LFIBNONCSA-N. The full InChI is InChI=1S/C20H19NO3S2/c22-10-2-1-3-17(23)13-4-6-14(7-5-13)19-9-8-15(26-19)11-16-18(24)12-20(25)21-16/h4-9,11,22H,1-3,10,12H2,(H,21,25)/b16-11+.
What are the key properties of (2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one?
(2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one has a molecular weight of 385.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[4-(5-hydroxypentanoyl)phenyl]thiophen-2-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one is sourced from PubChem (CID 158008753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).