(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide

C15H21NO3S2 — CID 110617380

IUPAC(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
SMILESC/C(=C\c1cccs1)C(=O)NCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S2/c1-12(10-14-5-3-8-20-14)15(17)16-7-2-4-13-6-9-21(18,19)11-13/h3,5,8,10,13H,2,4,6-7,9,11H2,1H3,(H,16,17)/b12-10+
InChIKeyMZMBAKWVABVPIL-ZRDIBKRKSA-N
MW327.47 g/mol
LogP2.48
Rot. Bonds6

About (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide

(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 110617380) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
PubChem CID110617380
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
SMILESC/C(=C\c1cccs1)C(=O)NCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S2/c1-12(10-14-5-3-8-20-14)15(17)16-7-2-4-13-6-9-21(18,19)11-13/h3,5,8,10,13H,2,4,6-7,9,11H2,1H3,(H,16,17)/b12-10+
InChIKeyMZMBAKWVABVPIL-ZRDIBKRKSA-N
XLogP2.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide
CID 110417133
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide
CID 110417118
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110418920
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
(E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110616998
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
CID 110418906
(E)-N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110298527
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
CID 110602993
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110617358
(E)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 110305236

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide (CID 110617380) is (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide is C/C(=C\c1cccs1)C(=O)NCCCC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is MZMBAKWVABVPIL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-12(10-14-5-3-8-20-14)15(17)16-7-2-4-13-6-9-21(18,19)11-13/h3,5,8,10,13H,2,4,6-7,9,11H2,1H3,(H,16,17)/b12-10+.
What are the key properties of (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 327.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 110617380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).