2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile

C33H31N5O2S — CID 166877021

About 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile

2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 166877021) has the molecular formula C33H31N5O2S and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile
• PubChem CID: 166877021
• Molecular Formula: C33H31N5O2S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.22
• IUPAC Name: 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile
• SMILES: C=C(C)c1cc2c3cc(C#N)ccc3sc2n([C@@H](C)c2cccc(-c3ncc(OCC4CCNCC4)cn3)c2)c1=O
• InChI: InChI=1S/C33H31N5O2S/c1-20(2)27-15-29-28-13-23(16-34)7-8-30(28)41-33(29)38(32(27)39)21(3)24-5-4-6-25(14-24)31-36-17-26(18-37-31)40-19-22-9-11-35-12-10-22/h4-8,13-15,17-18,21-22,35H,1,9-12,19H2,2-3H3/t21-/m0/s1
• InChIKey: JVXLQFQNJZNQCJ-NRFANRHFSA-N
• XLogP: 6.57
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile?

The IUPAC name of 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile (CID 166877021) is 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile.

What is the SMILES notation for 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile?

The canonical SMILES for 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile is C=C(C)c1cc2c3cc(C#N)ccc3sc2n([C@@H](C)c2cccc(-c3ncc(OCC4CCNCC4)cn3)c2)c1=O.

What is the InChIKey of 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile?

The InChIKey is JVXLQFQNJZNQCJ-NRFANRHFSA-N. The full InChI is InChI=1S/C33H31N5O2S/c1-20(2)27-15-29-28-13-23(16-34)7-8-30(28)41-33(29)38(32(27)39)21(3)24-5-4-6-25(14-24)31-36-17-26(18-37-31)40-19-22-9-11-35-12-10-22/h4-8,13-15,17-18,21-22,35H,1,9-12,19H2,2-3H3/t21-/m0/s1.

What are the key properties of 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile?

2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 561.71 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 166877021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).