(2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one

C16H17NOS — CID 121460771

IUPAC(2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one
SMILESCc1cccc(/C=C2/SC(N3CCCC3)=CC2=O)c1
InChIInChI=1S/C16H17NOS/c1-12-5-4-6-13(9-12)10-15-14(18)11-16(19-15)17-7-2-3-8-17/h4-6,9-11H,2-3,7-8H2,1H3/b15-10+
InChIKeyPSCISKDMVARZFG-XNTDXEJSSA-N
MW271.39 g/mol
LogP3.59
Rot. Bonds2

About (2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one

(2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one (PubChem CID 121460771) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is (2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one.

Molecular Properties

Compound Name(2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one
PubChem CID121460771
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name(2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one
SMILESCc1cccc(/C=C2/SC(N3CCCC3)=CC2=O)c1
InChIInChI=1S/C16H17NOS/c1-12-5-4-6-13(9-12)10-15-14(18)11-16(19-15)17-7-2-3-8-17/h4-6,9-11H,2-3,7-8H2,1H3/b15-10+
InChIKeyPSCISKDMVARZFG-XNTDXEJSSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one?
The IUPAC name of (2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one (CID 121460771) is (2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one.
What is the SMILES notation for (2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one?
The canonical SMILES for (2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one is Cc1cccc(/C=C2/SC(N3CCCC3)=CC2=O)c1.
What is the InChIKey of (2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one?
The InChIKey is PSCISKDMVARZFG-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H17NOS/c1-12-5-4-6-13(9-12)10-15-14(18)11-16(19-15)17-7-2-3-8-17/h4-6,9-11H,2-3,7-8H2,1H3/b15-10+.
What are the key properties of (2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one?
(2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one has a molecular weight of 271.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-methylphenyl)methylidene]-5-pyrrolidin-1-ylthiophen-3-one is sourced from PubChem (CID 121460771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).