3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

C47H40N6O6S5 — CID 160573858

IUPAC3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCC4)cc3)c3c(-c4ccsc4)ccnc32)cc1.O=S(=O)(c1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)cc1)N1CCC1
InChIInChI=1S/C27H23N3O4S3.C20H17N3O2S2/c1-19-3-7-23(8-4-19)37(33,34)30-17-25(26-24(11-13-28-27(26)30)21-12-16-35-18-21)20-5-9-22(10-6-20)36(31,32)29-14-2-15-29;24-27(25,23-9-1-10-23)16-4-2-14(3-5-16)18-12-22-20-19(18)17(6-8-21-20)15-7-11-26-13-15/h3-13,16-18H,2,14-15H2,1H3;2-8,11-13H,1,9-10H2,(H,21,22)
InChIKeyRAWVHPJZWNPZOH-UHFFFAOYSA-N
MW945.21 g/mol
LogP9.72
Rot. Bonds10

About 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 160573858) has the molecular formula C47H40N6O6S5 and a molecular weight of 945.21 g/mol. Its IUPAC name is 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID160573858
Molecular FormulaC47H40N6O6S5
Molecular Weight945.21 g/mol
Exact Mass944.16
IUPAC Name3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCC4)cc3)c3c(-c4ccsc4)ccnc32)cc1.O=S(=O)(c1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)cc1)N1CCC1
InChIInChI=1S/C27H23N3O4S3.C20H17N3O2S2/c1-19-3-7-23(8-4-19)37(33,34)30-17-25(26-24(11-13-28-27(26)30)21-12-16-35-18-21)20-5-9-22(10-6-20)36(31,32)29-14-2-15-29;24-27(25,23-9-1-10-23)16-4-2-14(3-5-16)18-12-22-20-19(18)17(6-8-21-20)15-7-11-26-13-15/h3-13,16-18H,2,14-15H2,1H3;2-8,11-13H,1,9-10H2,(H,21,22)
InChIKeyRAWVHPJZWNPZOH-UHFFFAOYSA-N
XLogP9.72
TPSA155.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.21
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

3-[4-(azetidin-1-ylsulfinyl)phenyl]-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646943
3-(1-methylsulfonylpiperidin-4-yl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 118967681
4-fluoro-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 146169459
4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226236
4-chloro-1-(4-methylphenyl)sulfonyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 118190178
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 11638352
3-bromo-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 146169458
[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methanol
CID 162469871
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 17491465
[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 24985458
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 160573858) is 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCC4)cc3)c3c(-c4ccsc4)ccnc32)cc1.O=S(=O)(c1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)cc1)N1CCC1.
What is the InChIKey of 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RAWVHPJZWNPZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S3.C20H17N3O2S2/c1-19-3-7-23(8-4-19)37(33,34)30-17-25(26-24(11-13-28-27(26)30)21-12-16-35-18-21)20-5-9-22(10-6-20)36(31,32)29-14-2-15-29;24-27(25,23-9-1-10-23)16-4-2-14(3-5-16)18-12-22-20-19(18)17(6-8-21-20)15-7-11-26-13-15/h3-13,16-18H,2,14-15H2,1H3;2-8,11-13H,1,9-10H2,(H,21,22).
What are the key properties of 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 945.21 g/mol, XLogP of 9.72, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-[4-(azetidin-1-ylsulfonyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 160573858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).