(3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

C27H22N4O4S2 — CID 163303236

IUPAC(3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3ncc(-c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)s3)c2)C1=O
InChIInChI=1S/C27H22N4O4S2/c1-30-14-12-27(33,26(30)32)19-8-5-7-18(15-19)25-29-16-23(36-25)22-17-31(24-21(22)11-6-13-28-24)37(34,35)20-9-3-2-4-10-20/h2-11,13,15-17,33H,12,14H2,1H3/t27-/m1/s1
InChIKeyACRYIDJESGUHKD-HHHXNRCGSA-N
MW530.63 g/mol
LogP4.11
Rot. Bonds5

About (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 163303236) has the molecular formula C27H22N4O4S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID163303236
Molecular FormulaC27H22N4O4S2
Molecular Weight530.63 g/mol
Exact Mass530.11
IUPAC Name(3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3ncc(-c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)s3)c2)C1=O
InChIInChI=1S/C27H22N4O4S2/c1-30-14-12-27(33,26(30)32)19-8-5-7-18(15-19)25-29-16-23(36-25)22-17-31(24-21(22)11-6-13-28-24)37(34,35)20-9-3-2-4-10-20/h2-11,13,15-17,33H,12,14H2,1H3/t27-/m1/s1
InChIKeyACRYIDJESGUHKD-HHHXNRCGSA-N
XLogP4.11
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 163303236) is (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3ncc(-c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)s3)c2)C1=O.
What is the InChIKey of (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is ACRYIDJESGUHKD-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H22N4O4S2/c1-30-14-12-27(33,26(30)32)19-8-5-7-18(15-19)25-29-16-23(36-25)22-17-31(24-21(22)11-6-13-28-24)37(34,35)20-9-3-2-4-10-20/h2-11,13,15-17,33H,12,14H2,1H3/t27-/m1/s1.
What are the key properties of (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 530.63 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 163303236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).