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

C24H25N3O6S2 — CID 90448968

IUPAC[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25N3O6S2/c1-15-22(16(2)33-26-15)18-12-20-21(23(28)17-8-10-34(29,30)11-9-17)14-27(24(20)25-13-18)35(31,32)19-6-4-3-5-7-19/h3-7,12-14,17,23,28H,8-11H2,1-2H3
InChIKeyWQGOXIXNTCYJCE-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.40
Rot. Bonds5

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

[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol (PubChem CID 90448968) has the molecular formula C24H25N3O6S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-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]-(1,1-dioxothian-4-yl)methanol
PubChem CID90448968
Molecular FormulaC24H25N3O6S2
Molecular Weight515.61 g/mol
Exact Mass515.12
IUPAC Name[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25N3O6S2/c1-15-22(16(2)33-26-15)18-12-20-21(23(28)17-8-10-34(29,30)11-9-17)14-27(24(20)25-13-18)35(31,32)19-6-4-3-5-7-19/h3-7,12-14,17,23,28H,8-11H2,1-2H3
InChIKeyWQGOXIXNTCYJCE-UHFFFAOYSA-N
XLogP3.40
TPSA132.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-(1,1-dioxothian-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]-(1,1-dioxothian-4-yl)methanol (CID 90448968) is [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-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]-(1,1-dioxothian-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]-(1,1-dioxothian-4-yl)methanol is Cc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCS(=O)(=O)CC1)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]-(1,1-dioxothian-4-yl)methanol?
The InChIKey is WQGOXIXNTCYJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S2/c1-15-22(16(2)33-26-15)18-12-20-21(23(28)17-8-10-34(29,30)11-9-17)14-27(24(20)25-13-18)35(31,32)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]-(1,1-dioxothian-4-yl)methanol?
[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol has a molecular weight of 515.61 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]-(1,1-dioxothian-4-yl)methanol is sourced from PubChem (CID 90448968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).