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

C28H33N3O2S — CID 68772937

IUPAC3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCN(C)Cc1cccc(-c2cccc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)n2)c1
InChIInChI=1S/C28H33N3O2S/c1-28(2)16-21-25(27(31-11-13-33-14-12-31)34-26(21)24(32)17-28)23-10-6-9-22(29-23)20-8-5-7-19(15-20)18-30(3)4/h5-10,15H,11-14,16-18H2,1-4H3
InChIKeyQUDATXZMOOUBPX-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.53
Rot. Bonds5

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

3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68772937) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
PubChem CID68772937
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCN(C)Cc1cccc(-c2cccc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)n2)c1
InChIInChI=1S/C28H33N3O2S/c1-28(2)16-21-25(27(31-11-13-33-14-12-31)34-26(21)24(32)17-28)23-10-6-9-22(29-23)20-8-5-7-19(15-20)18-30(3)4/h5-10,15H,11-14,16-18H2,1-4H3
InChIKeyQUDATXZMOOUBPX-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-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68772937) is 3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is CN(C)Cc1cccc(-c2cccc(-c3c(N4CCOCC4)sc4c3CC(C)(C)CC4=O)n2)c1.
What is the InChIKey of 3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is QUDATXZMOOUBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-28(2)16-21-25(27(31-11-13-33-14-12-31)34-26(21)24(32)17-28)23-10-6-9-22(29-23)20-8-5-7-19(15-20)18-30(3)4/h5-10,15H,11-14,16-18H2,1-4H3.
What are the key properties of 3-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
3-[6-[3-[(dimethylamino)methyl]phenyl]-2-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-[6-[3-[(dimethylamino)methyl]phenyl]-2-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68772937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).