4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one

C27H28N4O3S2 — CID 121393816

About 4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one

4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one (PubChem CID 121393816) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one
• PubChem CID: 121393816
• Molecular Formula: C27H28N4O3S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.16
• IUPAC Name: 4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one
• SMILES: O=C(CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)N1CCCC1
• InChI: InChI=1S/C27H28N4O3S2/c32-25-16-19(30-10-12-34-13-11-30)15-21(29-25)20-4-3-5-23-27(20)36-22-7-6-18(14-24(22)35-23)28-17-26(33)31-8-1-2-9-31/h3-7,14-16,28H,1-2,8-13,17H2,(H,29,32)
• InChIKey: UESYYHYORMNCQE-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one (CID 121393816) is 4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one.

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

The canonical SMILES for 4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one is O=C(CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)N1CCCC1.

What is the InChIKey of 4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one?

The InChIKey is UESYYHYORMNCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c32-25-16-19(30-10-12-34-13-11-30)15-21(29-25)20-4-3-5-23-27(20)36-22-7-6-18(14-24(22)35-23)28-17-26(33)31-8-1-2-9-31/h3-7,14-16,28H,1-2,8-13,17H2,(H,29,32).

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

4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one has a molecular weight of 520.68 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-yl-6-[7-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]thianthren-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121393816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).