(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide

C13H14N2O3S2 — CID 6075599

IUPAC(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14N2O3S2/c1-9-2-4-19-12(9)6-10(7-14)13(16)15-11-3-5-20(17,18)8-11/h2,4,6,11H,3,5,8H2,1H3,(H,15,16)/b10-6+
InChIKeyUNZBYGWMVOGOFA-UXBLZVDNSA-N
MW310.40 g/mol
LogP1.27
Rot. Bonds3

About (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 6075599) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID6075599
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14N2O3S2/c1-9-2-4-19-12(9)6-10(7-14)13(16)15-11-3-5-20(17,18)8-11/h2,4,6,11H,3,5,8H2,1H3,(H,15,16)/b10-6+
InChIKeyUNZBYGWMVOGOFA-UXBLZVDNSA-N
XLogP1.27
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 6224188
(E)-N-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 5350909
(E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide
CID 167795054
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 2132194
2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2167911
(E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide
CID 2442430
CID 4437107
CID 4437107
(E)-2-cyano-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 5702305
(E)-2-cyano-N-(3-methoxypropyl)-3-thiophen-2-ylprop-2-enamide
CID 5766280
(2E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 6104589
(E)-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)-3-(thiophen-2-yl)acrylamide
CID 49670705
2-cyano-3-(5-methylthiophen-2-yl)-N-propan-2-ylprop-2-enamide
CID 72036067

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 6075599) is (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is UNZBYGWMVOGOFA-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-9-2-4-19-12(9)6-10(7-14)13(16)15-11-3-5-20(17,18)8-11/h2,4,6,11H,3,5,8H2,1H3,(H,15,16)/b10-6+.
What are the key properties of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 310.40 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6075599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).