2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C33H35N5O5S — CID 118551977

About 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 118551977) has the molecular formula C33H35N5O5S and a molecular weight of 613.74 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 118551977
• Molecular Formula: C33H35N5O5S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.24
• IUPAC Name: 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• SMILES: COc1cc(-c2cc3c(-c4ccc(OC5CCS(=O)(=O)CC5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C33H35N5O5S/c1-41-32-17-22(2-4-30(32)38-12-10-37(11-13-38)25-20-42-21-25)29-18-27-28(36-29)6-9-35-33(27)23-3-5-31(24(16-23)19-34)43-26-7-14-44(39,40)15-8-26/h2-6,9,16-18,25-26,36H,7-8,10-15,20-21H2,1H3
• InChIKey: PPNUABQMBFNETR-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 120.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 118551977) is 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCS(=O)(=O)CC5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is PPNUABQMBFNETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5S/c1-41-32-17-22(2-4-30(32)38-12-10-37(11-13-38)25-20-42-21-25)29-18-27-28(36-29)6-9-35-33(27)23-3-5-31(24(16-23)19-34)43-26-7-14-44(39,40)15-8-26/h2-6,9,16-18,25-26,36H,7-8,10-15,20-21H2,1H3.

What are the key properties of 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 613.74 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118551977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).