ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate

C18H14N2O4S2 — CID 139202975

IUPACethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate
SMILESCCOC(=O)Cn1c(O)c2c(c1-c1cccs1)C(=O)N=C2c1cccs1
InChIInChI=1S/C18H14N2O4S2/c1-2-24-12(21)9-20-16(11-6-4-8-26-11)14-13(18(20)23)15(19-17(14)22)10-5-3-7-25-10/h3-8,23H,2,9H2,1H3
InChIKeyIFGQJJAYNZTXMY-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.54
Rot. Bonds5

About ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate

ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate (PubChem CID 139202975) has the molecular formula C18H14N2O4S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate
PubChem CID139202975
Molecular FormulaC18H14N2O4S2
Molecular Weight386.45 g/mol
Exact Mass386.04
IUPAC Nameethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate
SMILESCCOC(=O)Cn1c(O)c2c(c1-c1cccs1)C(=O)N=C2c1cccs1
InChIInChI=1S/C18H14N2O4S2/c1-2-24-12(21)9-20-16(11-6-4-8-26-11)14-13(18(20)23)15(19-17(14)22)10-5-3-7-25-10/h3-8,23H,2,9H2,1H3
InChIKeyIFGQJJAYNZTXMY-UHFFFAOYSA-N
XLogP3.54
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate?
The IUPAC name of ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate (CID 139202975) is ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate?
The canonical SMILES for ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate is CCOC(=O)Cn1c(O)c2c(c1-c1cccs1)C(=O)N=C2c1cccs1.
What is the InChIKey of ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate?
The InChIKey is IFGQJJAYNZTXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S2/c1-2-24-12(21)9-20-16(11-6-4-8-26-11)14-13(18(20)23)15(19-17(14)22)10-5-3-7-25-10/h3-8,23H,2,9H2,1H3.
What are the key properties of ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate?
ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate has a molecular weight of 386.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-hydroxy-3-oxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-5-yl)acetate is sourced from PubChem (CID 139202975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).