N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide

C12H15NO3S2 — CID 19759865

IUPACN-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide
SMILESC=CCC1(C(=O)NCC)Cc2ccsc2S1(=O)=O
InChIInChI=1S/C12H15NO3S2/c1-3-6-12(11(14)13-4-2)8-9-5-7-17-10(9)18(12,15)16/h3,5,7H,1,4,6,8H2,2H3,(H,13,14)
InChIKeyYLBDJZCICARNKE-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.53
Rot. Bonds4

About N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide

N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide (PubChem CID 19759865) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide
PubChem CID19759865
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC NameN-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide
SMILESC=CCC1(C(=O)NCC)Cc2ccsc2S1(=O)=O
InChIInChI=1S/C12H15NO3S2/c1-3-6-12(11(14)13-4-2)8-9-5-7-17-10(9)18(12,15)16/h3,5,7H,1,4,6,8H2,2H3,(H,13,14)
InChIKeyYLBDJZCICARNKE-UHFFFAOYSA-N
XLogP1.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide?
The IUPAC name of N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide (CID 19759865) is N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide.
What is the SMILES notation for N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide?
The canonical SMILES for N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide is C=CCC1(C(=O)NCC)Cc2ccsc2S1(=O)=O.
What is the InChIKey of N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide?
The InChIKey is YLBDJZCICARNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-3-6-12(11(14)13-4-2)8-9-5-7-17-10(9)18(12,15)16/h3,5,7H,1,4,6,8H2,2H3,(H,13,14).
What are the key properties of N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide?
N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,6-dioxo-5-prop-2-enyl-4H-thieno[2,3-b]thiophene-5-carboxamide is sourced from PubChem (CID 19759865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).