3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one

C29H26N4O4S2 — CID 163303448

IUPAC3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(-c4cccc(C5(O)CCN(C)C5=O)c4)cs3)c3cc(C)cnc32)cc1
InChIInChI=1S/C29H26N4O4S2/c1-18-7-9-22(10-8-18)39(36,37)33-16-24(23-13-19(2)15-30-26(23)33)27-31-25(17-38-27)20-5-4-6-21(14-20)29(35)11-12-32(3)28(29)34/h4-10,13-17,35H,11-12H2,1-3H3
InChIKeyBLYGPRFONWZNBU-UHFFFAOYSA-N
MW558.69 g/mol
LogP4.73
Rot. Bonds5

About 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one

3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one (PubChem CID 163303448) has the molecular formula C29H26N4O4S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
PubChem CID163303448
Molecular FormulaC29H26N4O4S2
Molecular Weight558.69 g/mol
Exact Mass558.14
IUPAC Name3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(-c4cccc(C5(O)CCN(C)C5=O)c4)cs3)c3cc(C)cnc32)cc1
InChIInChI=1S/C29H26N4O4S2/c1-18-7-9-22(10-8-18)39(36,37)33-16-24(23-13-19(2)15-30-26(23)33)27-31-25(17-38-27)20-5-4-6-21(14-20)29(35)11-12-32(3)28(29)34/h4-10,13-17,35H,11-12H2,1-3H3
InChIKeyBLYGPRFONWZNBU-UHFFFAOYSA-N
XLogP4.73
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

WO2022104348, Example 95
CID 163303180
WO2022104348, Example 110
CID 163303240
WO2022104348, Example 94
CID 163303357
WO2022104348, Example 99
CID 163303423
WO2022104348, Example 56
CID 164607773
WO2022104348, Example 57
CID 164607774
WO2022104348, Example 44
CID 163303143
WO2022104348, Example 43
CID 163303267
WO2022104348, Example 7
CID 163303125
WO2022104348, Example 54
CID 163303146
WO2022104348, Example 51
CID 163303202
WO2022104348, Example 53
CID 163303271

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one (CID 163303448) is 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one is Cc1ccc(S(=O)(=O)n2cc(-c3nc(-c4cccc(C5(O)CCN(C)C5=O)c4)cs3)c3cc(C)cnc32)cc1.
What is the InChIKey of 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
The InChIKey is BLYGPRFONWZNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S2/c1-18-7-9-22(10-8-18)39(36,37)33-16-24(23-13-19(2)15-30-26(23)33)27-31-25(17-38-27)20-5-4-6-21(14-20)29(35)11-12-32(3)28(29)34/h4-10,13-17,35H,11-12H2,1-3H3.
What are the key properties of 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one has a molecular weight of 558.69 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-3-[3-[2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 163303448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).