2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C22H20N2O2S — CID 24772828

IUPAC2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCc1c(CC(=O)N2CCc3cccc4c3C2CNC4=O)sc2ccccc12
InChIInChI=1S/C22H20N2O2S/c1-13-15-6-2-3-8-18(15)27-19(13)11-20(25)24-10-9-14-5-4-7-16-21(14)17(24)12-23-22(16)26/h2-8,17H,9-12H2,1H3,(H,23,26)
InChIKeyAPLPMDTYLNNONS-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.62
Rot. Bonds2

About 2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 24772828) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID24772828
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCc1c(CC(=O)N2CCc3cccc4c3C2CNC4=O)sc2ccccc12
InChIInChI=1S/C22H20N2O2S/c1-13-15-6-2-3-8-18(15)27-19(13)11-20(25)24-10-9-14-5-4-7-16-21(14)17(24)12-23-22(16)26/h2-8,17H,9-12H2,1H3,(H,23,26)
InChIKeyAPLPMDTYLNNONS-UHFFFAOYSA-N
XLogP3.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 24772828) is 2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is Cc1c(CC(=O)N2CCc3cccc4c3C2CNC4=O)sc2ccccc12.
What is the InChIKey of 2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is APLPMDTYLNNONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-13-15-6-2-3-8-18(15)27-19(13)11-20(25)24-10-9-14-5-4-7-16-21(14)17(24)12-23-22(16)26/h2-8,17H,9-12H2,1H3,(H,23,26).
What are the key properties of 2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 376.48 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 24772828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).