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

C28H33N3O2S — CID 24830827

IUPAC3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCN(C)Cc1cccc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1
InChIInChI=1S/C28H33N3O2S/c1-28(2)16-22-25(27(31-10-12-33-13-11-31)34-26(22)24(32)17-28)21-8-9-29-23(15-21)20-7-5-6-19(14-20)18-30(3)4/h5-9,14-15H,10-13,16-18H2,1-4H3
InChIKeyNMEPGNFFEILIOL-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.53
Rot. Bonds5

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

3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 24830827) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
PubChem CID24830827
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCN(C)Cc1cccc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1
InChIInChI=1S/C28H33N3O2S/c1-28(2)16-22-25(27(31-10-12-33-13-11-31)34-26(22)24(32)17-28)21-8-9-29-23(15-21)20-7-5-6-19(14-20)18-30(3)4/h5-9,14-15H,10-13,16-18H2,1-4H3
InChIKeyNMEPGNFFEILIOL-UHFFFAOYSA-N
XLogP5.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 24830827) is 3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is CN(C)Cc1cccc(-c2cc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)ccn2)c1.
What is the InChIKey of 3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is NMEPGNFFEILIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-28(2)16-22-25(27(31-10-12-33-13-11-31)34-26(22)24(32)17-28)21-8-9-29-23(15-21)20-7-5-6-19(14-20)18-30(3)4/h5-9,14-15H,10-13,16-18H2,1-4H3.
What are the key properties of 3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 475.66 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(dimethylamino)methyl]phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 24830827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).