1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone

C14H17NO2S2 — CID 91509000

IUPAC1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone
SMILESC=C(OCC(=O)C1=CC2SC=CC2S1)C1CCCN1
InChIInChI=1S/C14H17NO2S2/c1-9(10-3-2-5-15-10)17-8-11(16)13-7-14-12(19-13)4-6-18-14/h4,6-7,10,12,14-15H,1-3,5,8H2
InChIKeyKVJVWGNNDJNKII-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.47
Rot. Bonds5

About 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone

1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone (PubChem CID 91509000) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone.

Molecular Properties

Compound Name1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone
PubChem CID91509000
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone
SMILESC=C(OCC(=O)C1=CC2SC=CC2S1)C1CCCN1
InChIInChI=1S/C14H17NO2S2/c1-9(10-3-2-5-15-10)17-8-11(16)13-7-14-12(19-13)4-6-18-14/h4,6-7,10,12,14-15H,1-3,5,8H2
InChIKeyKVJVWGNNDJNKII-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone with MolForge

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Related Compounds

[2-[4-[4-(2-hydroxyacetyl)phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
CID 145183294
pyrrolidin-2-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 20598954
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
pyrrolidine-2-carboxamide;dihydrobromide
CID 70056458
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
[(2R)-pyrrolidin-2-yl] (2R)-pyrrolidine-2-carboxylate
CID 162533154
(2S)-N-(2-amino-2-oxoethoxy)pyrrolidine-2-carboxamide
CID 103955972
2-propoxy-1-pyrrolidin-2-ylethanone
CID 116547460
thiophen-2-ylmethyl (2R)-pyrrolidine-2-carboxylate
CID 78923175
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
pyrrolidine-2-carboxylic acid
CID 614

Frequently Asked Questions

What is the IUPAC name of 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone?
The IUPAC name of 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone (CID 91509000) is 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone.
What is the SMILES notation for 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone?
The canonical SMILES for 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone is C=C(OCC(=O)C1=CC2SC=CC2S1)C1CCCN1.
What is the InChIKey of 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone?
The InChIKey is KVJVWGNNDJNKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-9(10-3-2-5-15-10)17-8-11(16)13-7-14-12(19-13)4-6-18-14/h4,6-7,10,12,14-15H,1-3,5,8H2.
What are the key properties of 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone?
1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone has a molecular weight of 295.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-(1-pyrrolidin-2-ylethenoxy)ethanone is sourced from PubChem (CID 91509000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).