ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate

C10H10BrNO4S — CID 67232936

IUPACethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2C=C(Br)SC2C1=O
InChIInChI=1S/C10H10BrNO4S/c1-2-16-7(13)4-12-9(14)5-3-6(11)17-8(5)10(12)15/h3,5,8H,2,4H2,1H3
InChIKeyBEPDBEQPOPWZDX-UHFFFAOYSA-N
MW320.16 g/mol
LogP0.89
Rot. Bonds3

About ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate

ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate (PubChem CID 67232936) has the molecular formula C10H10BrNO4S and a molecular weight of 320.16 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate
PubChem CID67232936
Molecular FormulaC10H10BrNO4S
Molecular Weight320.16 g/mol
Exact Mass318.95
IUPAC Nameethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2C=C(Br)SC2C1=O
InChIInChI=1S/C10H10BrNO4S/c1-2-16-7(13)4-12-9(14)5-3-6(11)17-8(5)10(12)15/h3,5,8H,2,4H2,1H3
InChIKeyBEPDBEQPOPWZDX-UHFFFAOYSA-N
XLogP0.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate?
The IUPAC name of ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate (CID 67232936) is ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate is CCOC(=O)CN1C(=O)C2C=C(Br)SC2C1=O.
What is the InChIKey of ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate?
The InChIKey is BEPDBEQPOPWZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4S/c1-2-16-7(13)4-12-9(14)5-3-6(11)17-8(5)10(12)15/h3,5,8H,2,4H2,1H3.
What are the key properties of ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate?
ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate has a molecular weight of 320.16 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-4,6-dioxo-3a,6a-dihydrothieno[2,3-c]pyrrol-5-yl)acetate is sourced from PubChem (CID 67232936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).