6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one

C13H14N2O3S2 — CID 171363620

IUPAC6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(N)C3SSC=C32)c(OC)c1
InChIInChI=1S/C13H14N2O3S2/c1-17-7-3-4-8(10(5-7)18-2)15-9-6-19-20-12(9)11(14)13(15)16/h3-6,11-12H,14H2,1-2H3
InChIKeyZECAGLPWPIMBGM-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.98
Rot. Bonds3

About 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one

6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one (PubChem CID 171363620) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one.

Molecular Properties

Compound Name6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one
PubChem CID171363620
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(N)C3SSC=C32)c(OC)c1
InChIInChI=1S/C13H14N2O3S2/c1-17-7-3-4-8(10(5-7)18-2)15-9-6-19-20-12(9)11(14)13(15)16/h3-6,11-12H,14H2,1-2H3
InChIKeyZECAGLPWPIMBGM-UHFFFAOYSA-N
XLogP1.98
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one 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 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one?
The IUPAC name of 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one (CID 171363620) is 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one.
What is the SMILES notation for 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one?
The canonical SMILES for 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one is COc1ccc(N2C(=O)C(N)C3SSC=C32)c(OC)c1.
What is the InChIKey of 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one?
The InChIKey is ZECAGLPWPIMBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-17-7-3-4-8(10(5-7)18-2)15-9-6-19-20-12(9)11(14)13(15)16/h3-6,11-12H,14H2,1-2H3.
What are the key properties of 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one?
6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one has a molecular weight of 310.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2,4-dimethoxyphenyl)-6,6a-dihydrodithiolo[4,3-b]pyrrol-5-one is sourced from PubChem (CID 171363620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).