(4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one

C29H33N3O4S — CID 42634178

IUPAC(4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(N5CCOCC5)c4)c3)c2[C@@H]1O
InChIInChI=1S/C29H33N3O4S/c1-29(2)18-23(33)26-25(27(29)34)24(28(37-26)32-10-14-36-15-11-32)20-6-7-30-22(17-20)19-4-3-5-21(16-19)31-8-12-35-13-9-31/h3-7,16-17,27,34H,8-15,18H2,1-2H3/t27-/m0/s1
InChIKeyLHTXHUSPSMZJID-MHZLTWQESA-N
MW519.67 g/mol
LogP4.80
Rot. Bonds4

About (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one

(4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 42634178) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
PubChem CID42634178
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name(4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(N5CCOCC5)c4)c3)c2[C@@H]1O
InChIInChI=1S/C29H33N3O4S/c1-29(2)18-23(33)26-25(27(29)34)24(28(37-26)32-10-14-36-15-11-32)20-6-7-30-22(17-20)19-4-3-5-21(16-19)31-8-12-35-13-9-31/h3-7,16-17,27,34H,8-15,18H2,1-2H3/t27-/m0/s1
InChIKeyLHTXHUSPSMZJID-MHZLTWQESA-N
XLogP4.80
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one (CID 42634178) is (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(N5CCOCC5)c4)c3)c2[C@@H]1O.
What is the InChIKey of (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is LHTXHUSPSMZJID-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-29(2)18-23(33)26-25(27(29)34)24(28(37-26)32-10-14-36-15-11-32)20-6-7-30-22(17-20)19-4-3-5-21(16-19)31-8-12-35-13-9-31/h3-7,16-17,27,34H,8-15,18H2,1-2H3/t27-/m0/s1.
What are the key properties of (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?
(4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 519.67 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-3-[2-(3-morpholin-4-ylphenyl)-4-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 42634178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).