ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine

C29H32N2O2S2 — CID 144646989

IUPACethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCC.CC.COc1ccccc1-c1cn(S(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12
InChIInChI=1S/C25H20N2O2S2.2C2H6/c1-17-7-9-20(10-8-17)31(28)27-15-23(21-5-3-4-6-24(21)29-2)22-13-19(14-26-25(22)27)18-11-12-30-16-18;2*1-2/h3-16H,1-2H3;2*1-2H3
InChIKeyXTUPDIDFDQGZJW-UHFFFAOYSA-N
MW504.72 g/mol
LogP8.37
Rot. Bonds5

About ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine

ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 144646989) has the molecular formula C29H32N2O2S2 and a molecular weight of 504.72 g/mol. Its IUPAC name is ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Nameethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID144646989
Molecular FormulaC29H32N2O2S2
Molecular Weight504.72 g/mol
Exact Mass504.19
IUPAC Nameethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCC.CC.COc1ccccc1-c1cn(S(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12
InChIInChI=1S/C25H20N2O2S2.2C2H6/c1-17-7-9-20(10-8-17)31(28)27-15-23(21-5-3-4-6-24(21)29-2)22-13-19(14-26-25(22)27)18-11-12-30-16-18;2*1-2/h3-16H,1-2H3;2*1-2H3
InChIKeyXTUPDIDFDQGZJW-UHFFFAOYSA-N
XLogP8.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dimethoxyphenyl)-4-(thiophen-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 74766530
7-[(4-Methoxyphenyl)methyl]-4-(2-thienyl)pyrrolo[2,3-d]pyrimidine
CID 52941455
US9796708, Example 348
CID 90421585
1-[(4-Methoxyphenyl)methyl]-6-(4-pyridyl)-3-(3-thienyl)pyrrolo[2,3-b]pyridine
CID 170855460
3-[3-fluoro-4-(methyloxy)phenyl]-1-[(4-methylphenyl)sulfonyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 57871070
1-[(4-Methylphenyl)sulfonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 59700087
3-(3-Fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine
CID 70322075
3-(3,5-difluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 76280868
3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 76282201
4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
CID 76282434
3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 76282439
3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 76282674

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 144646989) is ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is CC.CC.COc1ccccc1-c1cn(S(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12.
What is the InChIKey of ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is XTUPDIDFDQGZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S2.2C2H6/c1-17-7-9-20(10-8-17)31(28)27-15-23(21-5-3-4-6-24(21)29-2)22-13-19(14-26-25(22)27)18-11-12-30-16-18;2*1-2/h3-16H,1-2H3;2*1-2H3.
What are the key properties of ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 504.72 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 144646989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).