5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one

C25H26N2O2S — CID 24830825

IUPAC5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4ccccc4)c3)c2C1
InChIInChI=1S/C25H26N2O2S/c1-25(2)15-19-22(18-8-9-26-20(14-18)17-6-4-3-5-7-17)24(27-10-12-29-13-11-27)30-23(19)21(28)16-25/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyYANUIFCTQJVODK-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.47
Rot. Bonds3

About 5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one

5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 24830825) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one
PubChem CID24830825
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4ccccc4)c3)c2C1
InChIInChI=1S/C25H26N2O2S/c1-25(2)15-19-22(18-8-9-26-20(14-18)17-6-4-3-5-7-17)24(27-10-12-29-13-11-27)30-23(19)21(28)16-25/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyYANUIFCTQJVODK-UHFFFAOYSA-N
XLogP5.47
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one (CID 24830825) is 5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4ccccc4)c3)c2C1.
What is the InChIKey of 5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is YANUIFCTQJVODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-25(2)15-19-22(18-8-9-26-20(14-18)17-6-4-3-5-7-17)24(27-10-12-29-13-11-27)30-23(19)21(28)16-25/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one?
5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 418.56 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-morpholin-4-yl-3-(2-phenyl-4-pyridinyl)-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 24830825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).