(3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one

C24H17N5O2S — CID 163303516

IUPAC(3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one
SMILESCN1C(=O)[C@](O)(c2cccc(-c3csc(-c4c[nH]c5ncccc45)n3)c2)c2ncccc21
InChIInChI=1S/C24H17N5O2S/c1-29-19-8-4-9-25-20(19)24(31,23(29)30)15-6-2-5-14(11-15)18-13-32-22(28-18)17-12-27-21-16(17)7-3-10-26-21/h2-13,31H,1H3,(H,26,27)/t24-/m0/s1
InChIKeyWDMPJPYQEBNIIH-DEOSSOPVSA-N
MW439.50 g/mol
LogP3.96
Rot. Bonds3

About (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one

(3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one (PubChem CID 163303516) has the molecular formula C24H17N5O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one
PubChem CID163303516
Molecular FormulaC24H17N5O2S
Molecular Weight439.50 g/mol
Exact Mass439.11
IUPAC Name(3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one
SMILESCN1C(=O)[C@](O)(c2cccc(-c3csc(-c4c[nH]c5ncccc45)n3)c2)c2ncccc21
InChIInChI=1S/C24H17N5O2S/c1-29-19-8-4-9-25-20(19)24(31,23(29)30)15-6-2-5-14(11-15)18-13-32-22(28-18)17-12-27-21-16(17)7-3-10-26-21/h2-13,31H,1H3,(H,26,27)/t24-/m0/s1
InChIKeyWDMPJPYQEBNIIH-DEOSSOPVSA-N
XLogP3.96
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one (CID 163303516) is (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one is CN1C(=O)[C@](O)(c2cccc(-c3csc(-c4c[nH]c5ncccc45)n3)c2)c2ncccc21.
What is the InChIKey of (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is WDMPJPYQEBNIIH-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H17N5O2S/c1-29-19-8-4-9-25-20(19)24(31,23(29)30)15-6-2-5-14(11-15)18-13-32-22(28-18)17-12-27-21-16(17)7-3-10-26-21/h2-13,31H,1H3,(H,26,27)/t24-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one?
(3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 439.50 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-methyl-3-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 163303516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).