3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide

C18H21NO4S — CID 91769005

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide (PubChem CID 91769005) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
• PubChem CID: 91769005
• Molecular Formula: C18H21NO4S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.12
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
• SMILES: Cc1ccc(CCNC(=O)CCSc2ccc3c(c2)OCCO3)o1
• InChI: InChI=1S/C18H21NO4S/c1-13-2-3-14(23-13)6-8-19-18(20)7-11-24-15-4-5-16-17(12-15)22-10-9-21-16/h2-5,12H,6-11H2,1H3,(H,19,20)
• InChIKey: BBYZBKWMXONZRF-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 60.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide?

The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide (CID 91769005) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide.

What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide?

The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide is Cc1ccc(CCNC(=O)CCSc2ccc3c(c2)OCCO3)o1.

What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide?

The InChIKey is BBYZBKWMXONZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-2-3-14(23-13)6-8-19-18(20)7-11-24-15-4-5-16-17(12-15)22-10-9-21-16/h2-5,12H,6-11H2,1H3,(H,19,20).

What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide?

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide has a molecular weight of 347.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide is sourced from PubChem (CID 91769005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).