(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H21NO6S — CID 35043550

About (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 35043550) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 35043550
• Molecular Formula: C19H21NO6S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.11
• IUPAC Name: (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1ccc(CN(C(=O)[C@H]2COc3ccccc3O2)[C@H]2CCS(=O)(=O)C2)o1
• InChI: InChI=1S/C19H21NO6S/c1-13-6-7-15(25-13)10-20(14-8-9-27(22,23)12-14)19(21)18-11-24-16-4-2-3-5-17(16)26-18/h2-7,14,18H,8-12H2,1H3/t14-,18+/m0/s1
• InChIKey: UVYAVBFKQUZYJC-KBXCAEBGSA-N
• XLogP: 1.94
• TPSA: 86.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 35043550) is (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(CN(C(=O)[C@H]2COc3ccccc3O2)[C@H]2CCS(=O)(=O)C2)o1.

What is the InChIKey of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is UVYAVBFKQUZYJC-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-13-6-7-15(25-13)10-20(14-8-9-27(22,23)12-14)19(21)18-11-24-16-4-2-3-5-17(16)26-18/h2-7,14,18H,8-12H2,1H3/t14-,18+/m0/s1.

What are the key properties of (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 35043550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).