4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane

C20H23N3O2S — CID 145311951

IUPAC4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane
SMILESCc1cn(S)c2ncc(N3CCOCC(OCc4ccccc4)C3)cc12
InChIInChI=1S/C20H23N3O2S/c1-15-11-23(26)20-19(15)9-17(10-21-20)22-7-8-24-14-18(12-22)25-13-16-5-3-2-4-6-16/h2-6,9-11,18,26H,7-8,12-14H2,1H3
InChIKeyTVIMKXFVVKVJAF-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.46
Rot. Bonds4

About 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane

4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane (PubChem CID 145311951) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane.

Molecular Properties

Compound Name4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane
PubChem CID145311951
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane
SMILESCc1cn(S)c2ncc(N3CCOCC(OCc4ccccc4)C3)cc12
InChIInChI=1S/C20H23N3O2S/c1-15-11-23(26)20-19(15)9-17(10-21-20)22-7-8-24-14-18(12-22)25-13-16-5-3-2-4-6-16/h2-6,9-11,18,26H,7-8,12-14H2,1H3
InChIKeyTVIMKXFVVKVJAF-UHFFFAOYSA-N
XLogP3.46
TPSA39.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane?
The IUPAC name of 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane (CID 145311951) is 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane.
What is the SMILES notation for 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane?
The canonical SMILES for 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane is Cc1cn(S)c2ncc(N3CCOCC(OCc4ccccc4)C3)cc12.
What is the InChIKey of 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane?
The InChIKey is TVIMKXFVVKVJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-15-11-23(26)20-19(15)9-17(10-21-20)22-7-8-24-14-18(12-22)25-13-16-5-3-2-4-6-16/h2-6,9-11,18,26H,7-8,12-14H2,1H3.
What are the key properties of 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane?
4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane has a molecular weight of 369.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)-6-phenylmethoxy-1,4-oxazepane is sourced from PubChem (CID 145311951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).