6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C29H34N4O3S2 — CID 121468132

About 6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121468132) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• PubChem CID: 121468132
• Molecular Formula: C29H34N4O3S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.21
• IUPAC Name: 6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• SMILES: CC(CN1CCO[C@@H](C)C1)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
• InChI: InChI=1S/C29H34N4O3S2/c1-19(17-32-8-13-36-20(2)18-32)30-21-6-7-25-27(14-21)37-26-5-3-4-23(29(26)38-25)24-15-22(16-28(34)31-24)33-9-11-35-12-10-33/h3-7,14-16,19-20,30H,8-13,17-18H2,1-2H3,(H,31,34)/t19?,20-/m0/s1
• InChIKey: DORGZUHNWSPMPC-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 6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The IUPAC name of 6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121468132) is 6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

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

The canonical SMILES for 6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is CC(CN1CCO[C@@H](C)C1)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2.

What is the InChIKey of 6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

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

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

6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-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 6-[7-[1-[(2S)-2-methylmorpholin-4-yl]propan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121468132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).