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

C32H34N4O2S2 — CID 121394686

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

6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121394686) has the molecular formula C32H34N4O2S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• PubChem CID: 121394686
• Molecular Formula: C32H34N4O2S2
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.21
• IUPAC Name: 6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• SMILES: CN(C)C(CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)Cc1ccccc1
• InChI: InChI=1S/C32H34N4O2S2/c1-35(2)25(17-22-7-4-3-5-8-22)21-33-23-11-12-28-30(18-23)39-29-10-6-9-26(32(29)40-28)27-19-24(20-31(37)34-27)36-13-15-38-16-14-36/h3-12,18-20,25,33H,13-17,21H2,1-2H3,(H,34,37)
• InChIKey: IVAFXPMOEVLGSK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121394686) is 6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

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

The canonical SMILES for 6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is CN(C)C(CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)Cc1ccccc1.

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

The InChIKey is IVAFXPMOEVLGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2S2/c1-35(2)25(17-22-7-4-3-5-8-22)21-33-23-11-12-28-30(18-23)39-29-10-6-9-26(32(29)40-28)27-19-24(20-31(37)34-27)36-13-15-38-16-14-36/h3-12,18-20,25,33H,13-17,21H2,1-2H3,(H,34,37).

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

6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 570.78 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[[2-(dimethylamino)-3-phenylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121394686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).