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

C23H20N4O3S — CID 172560430

IUPACN-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCSc1cc2c(c(-c3c[nH]c4cnc(NC(C)=O)cc34)n1)OCC(c1ccccc1)O2
InChIInChI=1S/C23H20N4O3S/c1-13(28)26-20-8-15-16(10-24-17(15)11-25-20)22-23-18(9-21(27-22)31-2)30-19(12-29-23)14-6-4-3-5-7-14/h3-11,19,24H,12H2,1-2H3,(H,25,26,28)
InChIKeyNCATYTGIWYNHDX-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.82
Rot. Bonds4

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

N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 172560430) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID172560430
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCSc1cc2c(c(-c3c[nH]c4cnc(NC(C)=O)cc34)n1)OCC(c1ccccc1)O2
InChIInChI=1S/C23H20N4O3S/c1-13(28)26-20-8-15-16(10-24-17(15)11-25-20)22-23-18(9-21(27-22)31-2)30-19(12-29-23)14-6-4-3-5-7-14/h3-11,19,24H,12H2,1-2H3,(H,25,26,28)
InChIKeyNCATYTGIWYNHDX-UHFFFAOYSA-N
XLogP4.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 172560430) is N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide is CSc1cc2c(c(-c3c[nH]c4cnc(NC(C)=O)cc34)n1)OCC(c1ccccc1)O2.
What is the InChIKey of N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is NCATYTGIWYNHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-13(28)26-20-8-15-16(10-24-17(15)11-25-20)22-23-18(9-21(27-22)31-2)30-19(12-29-23)14-6-4-3-5-7-14/h3-11,19,24H,12H2,1-2H3,(H,25,26,28).
What are the key properties of N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 432.51 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-methylsulfanyl-2-phenyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 172560430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).