benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C33H31N3O4S — CID 144973187

About benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 144973187) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 144973187
• Molecular Formula: C33H31N3O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.20
• IUPAC Name: benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: COc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1OC.Sc1ccccc1
• InChI: InChI=1S/C27H25N3O4.C6H6S/c1-31-25-6-4-18(14-26(25)32-2)23-15-22-21(7-10-29-27(22)30-23)17-3-5-24(19(13-17)16-28)34-20-8-11-33-12-9-20;7-6-4-2-1-3-5-6/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3,(H,29,30);1-5,7H
• InChIKey: QQXUPQBRXCDRFB-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 144973187) is benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1OC.Sc1ccccc1.

What is the InChIKey of benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is QQXUPQBRXCDRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4.C6H6S/c1-31-25-6-4-18(14-26(25)32-2)23-15-22-21(7-10-29-27(22)30-23)17-3-5-24(19(13-17)16-28)34-20-8-11-33-12-9-20;7-6-4-2-1-3-5-6/h3-7,10,13-15,20H,8-9,11-12H2,1-2H3,(H,29,30);1-5,7H.

What are the key properties of benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 565.70 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 144973187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).