[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol

C24H25N3O4S2 — CID 90448898

IUPAC[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCSCC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25N3O4S2/c1-15-22(16(2)31-26-15)18-12-20-21(23(28)17-8-10-32-11-9-17)14-27(24(20)25-13-18)33(29,30)19-6-4-3-5-7-19/h3-7,12-14,17,23,28H,8-11H2,1-2H3
InChIKeyFNCFJCWIGZQDGF-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.72
Rot. Bonds5

About [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol

[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol (PubChem CID 90448898) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol
PubChem CID90448898
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCSCC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25N3O4S2/c1-15-22(16(2)31-26-15)18-12-20-21(23(28)17-8-10-32-11-9-17)14-27(24(20)25-13-18)33(29,30)19-6-4-3-5-7-19/h3-7,12-14,17,23,28H,8-11H2,1-2H3
InChIKeyFNCFJCWIGZQDGF-UHFFFAOYSA-N
XLogP4.72
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol?
The IUPAC name of [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol (CID 90448898) is [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol.
What is the SMILES notation for [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol?
The canonical SMILES for [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol is Cc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCSCC1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol?
The InChIKey is FNCFJCWIGZQDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-15-22(16(2)31-26-15)18-12-20-21(23(28)17-8-10-32-11-9-17)14-27(24(20)25-13-18)33(29,30)19-6-4-3-5-7-19/h3-7,12-14,17,23,28H,8-11H2,1-2H3.
What are the key properties of [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol?
[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol has a molecular weight of 483.62 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol is sourced from PubChem (CID 90448898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).