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

C30H36N4O3S2 — CID 121395173

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

4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one (PubChem CID 121395173) has the molecular formula C30H36N4O3S2 and a molecular weight of 564.78 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
• PubChem CID: 121395173
• Molecular Formula: C30H36N4O3S2
• Molecular Weight: 564.78 g/mol
• Exact Mass: 564.22
• IUPAC Name: 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
• SMILES: CC[C@@H](C(C)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)N1CCOCC1
• InChI: InChI=1S/C30H36N4O3S2/c1-3-25(34-11-15-37-16-12-34)20(2)31-21-7-8-26-28(17-21)38-27-6-4-5-23(30(27)39-26)24-18-22(19-29(35)32-24)33-9-13-36-14-10-33/h4-8,17-20,25,31H,3,9-16H2,1-2H3,(H,32,35)/t20?,25-/m0/s1
• InChIKey: IAVOKBIQBFMRGV-KUXBLMNESA-N
• XLogP: 5.41
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.78
LogP ≤ 5	5.41
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-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one?

The IUPAC name of 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one (CID 121395173) is 4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-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-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one?

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

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

The InChIKey is IAVOKBIQBFMRGV-KUXBLMNESA-N. The full InChI is InChI=1S/C30H36N4O3S2/c1-3-25(34-11-15-37-16-12-34)20(2)31-21-7-8-26-28(17-21)38-27-6-4-5-23(30(27)39-26)24-18-22(19-29(35)32-24)33-9-13-36-14-10-33/h4-8,17-20,25,31H,3,9-16H2,1-2H3,(H,32,35)/t20?,25-/m0/s1.

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

4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one has a molecular weight of 564.78 g/mol, XLogP of 5.41, 7 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-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121395173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).