(2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide

C14H20N2O2S — CID 163702776

IUPAC(2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C1/CNC(=O)C1)C(=O)NCCCSC
InChIInChI=1S/C14H20N2O2S/c1-3-5-12(8-11-9-13(17)16-10-11)14(18)15-6-4-7-19-2/h3,5,8H,1,4,6-7,9-10H2,2H3,(H,15,18)(H,16,17)/b11-8-,12-5+
InChIKeyKCMDVUDJXMXWFC-GPQSSBJBSA-N
MW280.39 g/mol
LogP1.41
Rot. Bonds7

About (2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide

(2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide (PubChem CID 163702776) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide
PubChem CID163702776
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C1/CNC(=O)C1)C(=O)NCCCSC
InChIInChI=1S/C14H20N2O2S/c1-3-5-12(8-11-9-13(17)16-10-11)14(18)15-6-4-7-19-2/h3,5,8H,1,4,6-7,9-10H2,2H3,(H,15,18)(H,16,17)/b11-8-,12-5+
InChIKeyKCMDVUDJXMXWFC-GPQSSBJBSA-N
XLogP1.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide?
The IUPAC name of (2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide (CID 163702776) is (2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide is C=C/C=C(\C=C1/CNC(=O)C1)C(=O)NCCCSC.
What is the InChIKey of (2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide?
The InChIKey is KCMDVUDJXMXWFC-GPQSSBJBSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-5-12(8-11-9-13(17)16-10-11)14(18)15-6-4-7-19-2/h3,5,8H,1,4,6-7,9-10H2,2H3,(H,15,18)(H,16,17)/b11-8-,12-5+.
What are the key properties of (2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide?
(2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide has a molecular weight of 280.39 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(3-methylsulfanylpropyl)-2-[(Z)-(5-oxopyrrolidin-3-ylidene)methyl]penta-2,4-dienamide is sourced from PubChem (CID 163702776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).