[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine

C20H32BN3O4S — CID 168952532

IUPAC[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine
SMILESCC.CC.CC1(C)C2C(=O)N(Cc3cc4nccc(B(O)O)c4s3)C(=O)C21.CN
InChIInChI=1S/C15H15BN2O4S.2C2H6.CH5N/c1-15(2)10-11(15)14(20)18(13(10)19)6-7-5-9-12(23-7)8(16(21)22)3-4-17-9;3*1-2/h3-5,10-11,21-22H,6H2,1-2H3;2*1-2H3;2H2,1H3
InChIKeyGDOGARCUOZNCSO-UHFFFAOYSA-N
MW421.37 g/mol
LogP1.74
Rot. Bonds3

About [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine

[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine (PubChem CID 168952532) has the molecular formula C20H32BN3O4S and a molecular weight of 421.37 g/mol. Its IUPAC name is [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine.

Molecular Properties

Compound Name[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine
PubChem CID168952532
Molecular FormulaC20H32BN3O4S
Molecular Weight421.37 g/mol
Exact Mass421.22
IUPAC Name[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine
SMILESCC.CC.CC1(C)C2C(=O)N(Cc3cc4nccc(B(O)O)c4s3)C(=O)C21.CN
InChIInChI=1S/C15H15BN2O4S.2C2H6.CH5N/c1-15(2)10-11(15)14(20)18(13(10)19)6-7-5-9-12(23-7)8(16(21)22)3-4-17-9;3*1-2/h3-5,10-11,21-22H,6H2,1-2H3;2*1-2H3;2H2,1H3
InChIKeyGDOGARCUOZNCSO-UHFFFAOYSA-N
XLogP1.74
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine 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 [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine?
The IUPAC name of [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine (CID 168952532) is [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine.
What is the SMILES notation for [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine?
The canonical SMILES for [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine is CC.CC.CC1(C)C2C(=O)N(Cc3cc4nccc(B(O)O)c4s3)C(=O)C21.CN.
What is the InChIKey of [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine?
The InChIKey is GDOGARCUOZNCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BN2O4S.2C2H6.CH5N/c1-15(2)10-11(15)14(20)18(13(10)19)6-7-5-9-12(23-7)8(16(21)22)3-4-17-9;3*1-2/h3-5,10-11,21-22H,6H2,1-2H3;2*1-2H3;2H2,1H3.
What are the key properties of [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine?
[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine has a molecular weight of 421.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]boronic acid;ethane;methanamine is sourced from PubChem (CID 168952532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).