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

C30H33FN4O3S — CID 68921780

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

4-amino-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68921780) has the molecular formula C30H33FN4O3S and a molecular weight of 548.68 g/mol. Its IUPAC name is 4-amino-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

• Compound Name: 4-amino-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
• PubChem CID: 68921780
• Molecular Formula: C30H33FN4O3S
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.23
• IUPAC Name: 4-amino-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-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)c2C1N
• InChI: InChI=1S/C30H33FN4O3S/c1-30(2)17-23(36)26-25(27(30)32)24(29(39-26)35-11-13-38-14-12-35)18-7-8-33-22(16-18)20-15-19(5-6-21(20)31)28(37)34-9-3-4-10-34/h5-8,15-16,27H,3-4,9-14,17,32H2,1-2H3
• InChIKey: DZGSGCNHGRJMJV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 88.76 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	548.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68921780) is 4-amino-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

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

The canonical SMILES for 4-amino-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-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)c2C1N.

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

The InChIKey is DZGSGCNHGRJMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3S/c1-30(2)17-23(36)26-25(27(30)32)24(29(39-26)35-11-13-38-14-12-35)18-7-8-33-22(16-18)20-15-19(5-6-21(20)31)28(37)34-9-3-4-10-34/h5-8,15-16,27H,3-4,9-14,17,32H2,1-2H3.

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

4-amino-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 548.68 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68921780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).