4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one

C29H34N4O3S2 — CID 121394224

About 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one

4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one (PubChem CID 121394224) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
• PubChem CID: 121394224
• Molecular Formula: C29H34N4O3S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.21
• IUPAC Name: 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
• SMILES: CC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)[C@H](C)N1CCOCC1
• InChI: InChI=1S/C29H34N4O3S2/c1-19(20(2)32-8-12-35-13-9-32)30-21-6-7-25-27(16-21)37-26-5-3-4-23(29(26)38-25)24-17-22(18-28(34)31-24)33-10-14-36-15-11-33/h3-7,16-20,30H,8-15H2,1-2H3,(H,31,34)/t19?,20-/m0/s1
• InChIKey: ANPDFIZIENFRCK-ANYOKISRSA-N
• XLogP: 5.02
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one?

The IUPAC name of 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one (CID 121394224) is 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one is CC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)[C@H](C)N1CCOCC1.

What is the InChIKey of 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one?

The InChIKey is ANPDFIZIENFRCK-ANYOKISRSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-19(20(2)32-8-12-35-13-9-32)30-21-6-7-25-27(16-21)37-26-5-3-4-23(29(26)38-25)24-17-22(18-28(34)31-24)33-10-14-36-15-11-33/h3-7,16-20,30H,8-15H2,1-2H3,(H,31,34)/t19?,20-/m0/s1.

What are the key properties of 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one?

4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one has a molecular weight of 550.75 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121394224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).