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

C49H44N6O6S5 — CID 158015844

IUPAC1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(-c4ccsc4)ccnc32)cc1.O=S(=O)(c1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)cc1)N1CCCC1
InChIInChI=1S/C28H25N3O4S3.C21H19N3O2S2/c1-20-4-8-24(9-5-20)38(34,35)31-18-26(27-25(12-14-29-28(27)31)22-13-17-36-19-22)21-6-10-23(11-7-21)37(32,33)30-15-2-3-16-30;25-28(26,24-10-1-2-11-24)17-5-3-15(4-6-17)19-13-23-21-20(19)18(7-9-22-21)16-8-12-27-14-16/h4-14,17-19H,2-3,15-16H2,1H3;3-9,12-14H,1-2,10-11H2,(H,22,23)
InChIKeyFFLHOWYXYZCJKC-UHFFFAOYSA-N
MW973.26 g/mol
LogP10.50
Rot. Bonds10

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

1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158015844) has the molecular formula C49H44N6O6S5 and a molecular weight of 973.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID158015844
Molecular FormulaC49H44N6O6S5
Molecular Weight973.26 g/mol
Exact Mass972.19
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(-c4ccsc4)ccnc32)cc1.O=S(=O)(c1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)cc1)N1CCCC1
InChIInChI=1S/C28H25N3O4S3.C21H19N3O2S2/c1-20-4-8-24(9-5-20)38(34,35)31-18-26(27-25(12-14-29-28(27)31)22-13-17-36-19-22)21-6-10-23(11-7-21)37(32,33)30-15-2-3-16-30;25-28(26,24-10-1-2-11-24)17-5-3-15(4-6-17)19-13-23-21-20(19)18(7-9-22-21)16-8-12-27-14-16/h4-14,17-19H,2-3,15-16H2,1H3;3-9,12-14H,1-2,10-11H2,(H,22,23)
InChIKeyFFLHOWYXYZCJKC-UHFFFAOYSA-N
XLogP10.50
TPSA155.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.26
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648953
3-(2,4-Difluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226227
3-(2-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90398732
3-(2-chloro-3-fluorophenyl)-1-[4-[[5-[3-(2-chloro-3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-3-yl]methyl]phenyl]sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine
CID 123380152
4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid
CID 158410697
4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155806653
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648951
N-(1,1-dioxothiolan-3-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648952
N-(1,1-dihydroxythiolan-3-yl)-5-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-sulfonamide
CID 25119216
3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 31031909
4-methyl-N-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]benzenesulfonamide
CID 58086780
4-(benzenesulfonyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 58086826

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 158015844) is 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(-c4ccsc4)ccnc32)cc1.O=S(=O)(c1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)cc1)N1CCCC1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FFLHOWYXYZCJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S3.C21H19N3O2S2/c1-20-4-8-24(9-5-20)38(34,35)31-18-26(27-25(12-14-29-28(27)31)22-13-17-36-19-22)21-6-10-23(11-7-21)37(32,33)30-15-2-3-16-30;25-28(26,24-10-1-2-11-24)17-5-3-15(4-6-17)19-13-23-21-20(19)18(7-9-22-21)16-8-12-27-14-16/h4-14,17-19H,2-3,15-16H2,1H3;3-9,12-14H,1-2,10-11H2,(H,22,23).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 973.26 g/mol, XLogP of 10.50, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-pyrrolidin-1-ylsulfonylphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158015844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).