1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol

C17H21NO4S — CID 138995446

IUPAC1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol
SMILESO=S1(=O)CCC(O)(CNCc2ccc(-c3ccccc3)o2)CC1
InChIInChI=1S/C17H21NO4S/c19-17(8-10-23(20,21)11-9-17)13-18-12-15-6-7-16(22-15)14-4-2-1-3-5-14/h1-7,18-19H,8-13H2
InChIKeyBGWKEUFSRRYWNI-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.98
Rot. Bonds5

About 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol

1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol (PubChem CID 138995446) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol
PubChem CID138995446
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol
SMILESO=S1(=O)CCC(O)(CNCc2ccc(-c3ccccc3)o2)CC1
InChIInChI=1S/C17H21NO4S/c19-17(8-10-23(20,21)11-9-17)13-18-12-15-6-7-16(22-15)14-4-2-1-3-5-14/h1-7,18-19H,8-13H2
InChIKeyBGWKEUFSRRYWNI-UHFFFAOYSA-N
XLogP1.98
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol 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 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol?
The IUPAC name of 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol (CID 138995446) is 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol.
What is the SMILES notation for 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol?
The canonical SMILES for 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol is O=S1(=O)CCC(O)(CNCc2ccc(-c3ccccc3)o2)CC1.
What is the InChIKey of 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol?
The InChIKey is BGWKEUFSRRYWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c19-17(8-10-23(20,21)11-9-17)13-18-12-15-6-7-16(22-15)14-4-2-1-3-5-14/h1-7,18-19H,8-13H2.
What are the key properties of 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol?
1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol has a molecular weight of 335.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol is sourced from PubChem (CID 138995446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).