N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

C20H22N4O3S — CID 172560580

About N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 172560580) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
• PubChem CID: 172560580
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
• SMILES: CCC1COc2c(cc(SC)nc2-c2cn(C)c3cnc(NC(C)=O)cc23)O1
• InChI: InChI=1S/C20H22N4O3S/c1-5-12-10-26-20-16(27-12)7-18(28-4)23-19(20)14-9-24(3)15-8-21-17(6-13(14)15)22-11(2)25/h6-9,12H,5,10H2,1-4H3,(H,21,22,25)
• InChIKey: NPOHLZBQGZWBMH-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?

The IUPAC name of N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 172560580) is N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

What is the SMILES notation for N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?

The canonical SMILES for N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CCC1COc2c(cc(SC)nc2-c2cn(C)c3cnc(NC(C)=O)cc23)O1.

What is the InChIKey of N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?

The InChIKey is NPOHLZBQGZWBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-5-12-10-26-20-16(27-12)7-18(28-4)23-19(20)14-9-24(3)15-8-21-17(6-13(14)15)22-11(2)25/h6-9,12H,5,10H2,1-4H3,(H,21,22,25).

What are the key properties of N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?

N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethyl-7-methylsulfanyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 172560580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).