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

C12H15NO3S2 — CID 51238375

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide
SMILESCN(C(=O)/C=C/c1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO3S2/c1-13(10-6-8-18(15,16)9-10)12(14)5-4-11-3-2-7-17-11/h2-5,7,10H,6,8-9H2,1H3/b5-4+
InChIKeyYSAIZRRSYAXADS-SNAWJCMRSA-N
MW285.39 g/mol
LogP1.41
Rot. Bonds3

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

(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 51238375) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide
PubChem CID51238375
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide
SMILESCN(C(=O)/C=C/c1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO3S2/c1-13(10-6-8-18(15,16)9-10)12(14)5-4-11-3-2-7-17-11/h2-5,7,10H,6,8-9H2,1H3/b5-4+
InChIKeyYSAIZRRSYAXADS-SNAWJCMRSA-N
XLogP1.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-methyl-N-piperidin-4-yl-3-thiophen-2-ylprop-2-enamide
CID 43602226
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
CID 46558649
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51327302
N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 4870112
N-[2-(aminomethyl)cyclopentyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 77125421
N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylthiophene-2-carboxamide
CID 6599870
(E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide
CID 51238417
(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51238328
(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-en-1-one
CID 19558925
2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid
CID 54945948

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide (CID 51238375) is (E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide is CN(C(=O)/C=C/c1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is YSAIZRRSYAXADS-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-13(10-6-8-18(15,16)9-10)12(14)5-4-11-3-2-7-17-11/h2-5,7,10H,6,8-9H2,1H3/b5-4+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 285.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 51238375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).