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

C18H19N3O4S — CID 118069535

IUPAC[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCc1noc(C)c1-c1cnc2[nH]cc(C(=O)C3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C18H19N3O4S/c1-10-16(11(2)25-21-10)13-7-14-15(9-20-18(14)19-8-13)17(22)12-3-5-26(23,24)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,19,20)
InChIKeyBARYRTODZPNXNN-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.84
Rot. Bonds3

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

[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118069535) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118069535
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCc1noc(C)c1-c1cnc2[nH]cc(C(=O)C3CCS(=O)(=O)CC3)c2c1
InChIInChI=1S/C18H19N3O4S/c1-10-16(11(2)25-21-10)13-7-14-15(9-20-18(14)19-8-13)17(22)12-3-5-26(23,24)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,19,20)
InChIKeyBARYRTODZPNXNN-UHFFFAOYSA-N
XLogP2.84
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone (CID 118069535) is [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone is Cc1noc(C)c1-c1cnc2[nH]cc(C(=O)C3CCS(=O)(=O)CC3)c2c1.
What is the InChIKey of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is BARYRTODZPNXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-10-16(11(2)25-21-10)13-7-14-15(9-20-18(14)19-8-13)17(22)12-3-5-26(23,24)6-4-12/h7-9,12H,3-6H2,1-2H3,(H,19,20).
What are the key properties of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone?
[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 373.43 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118069535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).