5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one

C29H34N4O2S — CID 68777524

About 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one

5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68777524) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
• PubChem CID: 68777524
• Molecular Formula: C29H34N4O2S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.24
• IUPAC Name: 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one
• SMILES: CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(-c4cccc(N[C@H]5CCNC5)c4)n3)c2C1
• InChI: InChI=1S/C29H34N4O2S/c1-29(2)16-22-26(28(33-11-13-35-14-12-33)36-27(22)25(34)17-29)24-8-4-7-23(32-24)19-5-3-6-20(15-19)31-21-9-10-30-18-21/h3-8,15,21,30-31H,9-14,16-18H2,1-2H3/t21-/m0/s1
• InChIKey: KHIGOHZQMXIYME-NRFANRHFSA-N
• XLogP: 5.24
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?

The IUPAC name of 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one (CID 68777524) is 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one.

What is the SMILES notation for 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?

The canonical SMILES for 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(-c4cccc(N[C@H]5CCNC5)c4)n3)c2C1.

What is the InChIKey of 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?

The InChIKey is KHIGOHZQMXIYME-NRFANRHFSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-29(2)16-22-26(28(33-11-13-35-14-12-33)36-27(22)25(34)17-29)24-8-4-7-23(32-24)19-5-3-6-20(15-19)31-21-9-10-30-18-21/h3-8,15,21,30-31H,9-14,16-18H2,1-2H3/t21-/m0/s1.

What are the key properties of 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one?

5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 502.68 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-morpholin-4-yl-3-[6-[3-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-pyridinyl]-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68777524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).