benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C30H29N3O3S — CID 144973270

About benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 144973270) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 144973270
• Molecular Formula: C30H29N3O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.19
• IUPAC Name: benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc3[nH]c(C4=CCOCC4)cc23)ccc1OC1CCOCC1.Sc1ccccc1
• InChI: InChI=1S/C24H23N3O3.C6H6S/c25-15-18-13-17(1-2-23(18)30-19-6-11-29-12-7-19)20-3-8-26-24-21(20)14-22(27-24)16-4-9-28-10-5-16;7-6-4-2-1-3-5-6/h1-4,8,13-14,19H,5-7,9-12H2,(H,26,27);1-5,7H
• InChIKey: OHRWRDKBSDEJMZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 144973270) is benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(C4=CCOCC4)cc23)ccc1OC1CCOCC1.Sc1ccccc1.

What is the InChIKey of benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is OHRWRDKBSDEJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3.C6H6S/c25-15-18-13-17(1-2-23(18)30-19-6-11-29-12-7-19)20-3-8-26-24-21(20)14-22(27-24)16-4-9-28-10-5-16;7-6-4-2-1-3-5-6/h1-4,8,13-14,19H,5-7,9-12H2,(H,26,27);1-5,7H.

What are the key properties of benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 511.65 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 144973270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).