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

C11H13NO3S2 — CID 5350909

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13NO3S2/c13-11(4-3-10-2-1-6-16-10)12-9-5-7-17(14,15)8-9/h1-4,6,9H,5,7-8H2,(H,12,13)/b4-3+
InChIKeyHDVLCMBOYCDBHX-ONEGZZNKSA-N
MW271.36 g/mol
LogP1.06
Rot. Bonds3

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

(E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 5350909) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID5350909
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13NO3S2/c13-11(4-3-10-2-1-6-16-10)12-9-5-7-17(14,15)8-9/h1-4,6,9H,5,7-8H2,(H,12,13)/b4-3+
InChIKeyHDVLCMBOYCDBHX-ONEGZZNKSA-N
XLogP1.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(1-Methyl-2-oxo-2-((tetrahydro-2-oxo-3-thienyl)amino)ethyl) 2-thiophenecarbothioate
CID 65837
(E)-N-cyclopropyl-3-(thiophen-2-yl)acrylamide
CID 2083679
N-(1,1-dioxidotetrahydrothiophen-3-yl)thiophene-2-carboxamide
CID 2891912
(2E,4E,6E)-N-Isobutyl-7-(2-Thienyl)-2,4,6-Heptatrienamide
CID 73349612
(E)-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2413117
2-Cyano-N-(1,1-dioxidotetrahydro-3-thienyl)-3-(3-methyl-2-thienyl)acrylamide
CID 6075599
3-(2-thienyl)-N-(2-thienylmethyl)acrylamide
CID 845127
(2E)-N-cyclopentyl-3-(2-thienyl)prop-2-enamide
CID 2164351
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2385929
N1,N4-di(2-thienylmethyl)but-2-enediamide
CID 5713872
(5Z)-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 5916927
(E)-3-(2-thienyl)-N-[2-[[(E)-3-(2-thienyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180429

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide (CID 5350909) is (E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is HDVLCMBOYCDBHX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13NO3S2/c13-11(4-3-10-2-1-6-16-10)12-9-5-7-17(14,15)8-9/h1-4,6,9H,5,7-8H2,(H,12,13)/b4-3+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 5350909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).