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

C38H42N4O3S — CID 144973141

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

benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 144973141) has the molecular formula C38H42N4O3S and a molecular weight of 634.85 g/mol. Its IUPAC name is benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 144973141
• Molecular Formula: C38H42N4O3S
• Molecular Weight: 634.85 g/mol
• Exact Mass: 634.30
• IUPAC Name: benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CC.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.Sc1ccccc1
• InChI: InChI=1S/C30H30N4O3.C6H6S.C2H6/c31-19-24-17-23(5-6-29(24)37-25-8-13-35-14-9-25)26-7-10-32-30-27(26)18-28(33-30)22-3-1-21(2-4-22)20-34-11-15-36-16-12-34;7-6-4-2-1-3-5-6;1-2/h1-7,10,17-18,25H,8-9,11-16,20H2,(H,32,33);1-5,7H;1-2H3
• InChIKey: MDAMHUASEIRBFC-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.85
LogP ≤ 5	8.16
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;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 144973141) is benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

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

The canonical SMILES for benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.Sc1ccccc1.

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

The InChIKey is MDAMHUASEIRBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3.C6H6S.C2H6/c31-19-24-17-23(5-6-29(24)37-25-8-13-35-14-9-25)26-7-10-32-30-27(26)18-28(33-30)22-3-1-21(2-4-22)20-34-11-15-36-16-12-34;7-6-4-2-1-3-5-6;1-2/h1-7,10,17-18,25H,8-9,11-16,20H2,(H,32,33);1-5,7H;1-2H3.

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

benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 634.85 g/mol, XLogP of 8.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 144973141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).