(4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

C30H32FN3O4S — CID 42633990

About (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

(4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 42633990) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

• Compound Name: (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• PubChem CID: 42633990
• Molecular Formula: C30H32FN3O4S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.21
• IUPAC Name: (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• SMILES: CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cc(C(=O)N5CCCC5)ccc4F)c3)c2[C@H]1O
• InChI: InChI=1S/C30H32FN3O4S/c1-30(2)17-23(35)26-25(27(30)36)24(29(39-26)34-11-13-38-14-12-34)18-7-8-32-22(16-18)20-15-19(5-6-21(20)31)28(37)33-9-3-4-10-33/h5-8,15-16,27,36H,3-4,9-14,17H2,1-2H3/t27-/m1/s1
• InChIKey: OQQCBWZSUNDZRZ-HHHXNRCGSA-N
• XLogP: 5.33
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?

The IUPAC name of (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 42633990) is (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

What is the SMILES notation for (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?

The canonical SMILES for (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cc(C(=O)N5CCCC5)ccc4F)c3)c2[C@H]1O.

What is the InChIKey of (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?

The InChIKey is OQQCBWZSUNDZRZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c1-30(2)17-23(35)26-25(27(30)36)24(29(39-26)34-11-13-38-14-12-34)18-7-8-32-22(16-18)20-15-19(5-6-21(20)31)28(37)33-9-3-4-10-33/h5-8,15-16,27,36H,3-4,9-14,17H2,1-2H3/t27-/m1/s1.

What are the key properties of (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?

(4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 549.67 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 42633990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).