N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

C20H18N2O3S2 — CID 39708992

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 39708992) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 39708992
• Molecular Formula: C20H18N2O3S2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.08
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• SMILES: CSc1ncccc1C(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H18N2O3S2/c1-26-19-16(5-2-8-21-19)20(23)22(13-15-4-3-11-27-15)14-6-7-17-18(12-14)25-10-9-24-17/h2-8,11-12H,9-10,13H2,1H3
• InChIKey: JCSDSXGVWUYGJV-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 39708992) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is CSc1ncccc1C(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?

The InChIKey is JCSDSXGVWUYGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-26-19-16(5-2-8-21-19)20(23)22(13-15-4-3-11-27-15)14-6-7-17-18(12-14)25-10-9-24-17/h2-8,11-12H,9-10,13H2,1H3.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 39708992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).