ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide

C25H29N3S — CID 166133181

IUPACethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide
SMILESCC.CCc1cc(C)cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1.NC=S
InChIInChI=1S/C22H20N2.C2H6.CH3NS/c1-3-16-9-15(2)10-18(11-16)21-14-24-22-20(21)12-19(13-23-22)17-7-5-4-6-8-17;1-2;2-1-3/h4-14H,3H2,1-2H3,(H,23,24);1-2H3;1H,(H2,2,3)
InChIKeyHDSSMWOFOLXZIQ-UHFFFAOYSA-N
MW403.60 g/mol
LogP6.70
Rot. Bonds3

About ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide

ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide (PubChem CID 166133181) has the molecular formula C25H29N3S and a molecular weight of 403.60 g/mol. Its IUPAC name is ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide.

Molecular Properties

Compound Nameethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide
PubChem CID166133181
Molecular FormulaC25H29N3S
Molecular Weight403.60 g/mol
Exact Mass403.21
IUPAC Nameethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide
SMILESCC.CCc1cc(C)cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1.NC=S
InChIInChI=1S/C22H20N2.C2H6.CH3NS/c1-3-16-9-15(2)10-18(11-16)21-14-24-22-20(21)12-19(13-23-22)17-7-5-4-6-8-17;1-2;2-1-3/h4-14H,3H2,1-2H3,(H,23,24);1-2H3;1H,(H2,2,3)
InChIKeyHDSSMWOFOLXZIQ-UHFFFAOYSA-N
XLogP6.70
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.60
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide?
The IUPAC name of ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide (CID 166133181) is ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide.
What is the SMILES notation for ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide?
The canonical SMILES for ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide is CC.CCc1cc(C)cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1.NC=S.
What is the InChIKey of ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide?
The InChIKey is HDSSMWOFOLXZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2.C2H6.CH3NS/c1-3-16-9-15(2)10-18(11-16)21-14-24-22-20(21)12-19(13-23-22)17-7-5-4-6-8-17;1-2;2-1-3/h4-14H,3H2,1-2H3,(H,23,24);1-2H3;1H,(H2,2,3).
What are the key properties of ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide?
ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide has a molecular weight of 403.60 g/mol, XLogP of 6.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-ethyl-5-methylphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine;methanethioamide is sourced from PubChem (CID 166133181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).