6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione

C14H14BNO4S2 — CID 70892488

IUPAC6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1csc(-c2ccc(B3OC(=O)CN(C)CC(=O)O3)s2)c1
InChIInChI=1S/C14H14BNO4S2/c1-9-5-11(21-8-9)10-3-4-12(22-10)15-19-13(17)6-16(2)7-14(18)20-15/h3-5,8H,6-7H2,1-2H3
InChIKeyCFJIJHVRZAMIOP-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.51
Rot. Bonds2

About 6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 70892488) has the molecular formula C14H14BNO4S2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID70892488
Molecular FormulaC14H14BNO4S2
Molecular Weight335.22 g/mol
Exact Mass335.05
IUPAC Name6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCc1csc(-c2ccc(B3OC(=O)CN(C)CC(=O)O3)s2)c1
InChIInChI=1S/C14H14BNO4S2/c1-9-5-11(21-8-9)10-3-4-12(22-10)15-19-13(17)6-16(2)7-14(18)20-15/h3-5,8H,6-7H2,1-2H3
InChIKeyCFJIJHVRZAMIOP-UHFFFAOYSA-N
XLogP1.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione 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-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 70892488) is 6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione is Cc1csc(-c2ccc(B3OC(=O)CN(C)CC(=O)O3)s2)c1.
What is the InChIKey of 6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is CFJIJHVRZAMIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO4S2/c1-9-5-11(21-8-9)10-3-4-12(22-10)15-19-13(17)6-16(2)7-14(18)20-15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 335.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[5-(4-methylthiophen-2-yl)thiophen-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 70892488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).