4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole

C20H21N3O3S — CID 123235776

IUPAC4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole
SMILESCCc1cn(S(=O)(=O)c2ccccc2)c2cc(C3C(C)=NOC3C)cnc12
InChIInChI=1S/C20H21N3O3S/c1-4-15-12-23(27(24,25)17-8-6-5-7-9-17)18-10-16(11-21-20(15)18)19-13(2)22-26-14(19)3/h5-12,14,19H,4H2,1-3H3
InChIKeyUFAUNJLWCQOBLI-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.71
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole

4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole (PubChem CID 123235776) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole
PubChem CID123235776
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole
SMILESCCc1cn(S(=O)(=O)c2ccccc2)c2cc(C3C(C)=NOC3C)cnc12
InChIInChI=1S/C20H21N3O3S/c1-4-15-12-23(27(24,25)17-8-6-5-7-9-17)18-10-16(11-21-20(15)18)19-13(2)22-26-14(19)3/h5-12,14,19H,4H2,1-3H3
InChIKeyUFAUNJLWCQOBLI-UHFFFAOYSA-N
XLogP3.71
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole (CID 123235776) is 4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole is CCc1cn(S(=O)(=O)c2ccccc2)c2cc(C3C(C)=NOC3C)cnc12.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole?
The InChIKey is UFAUNJLWCQOBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-15-12-23(27(24,25)17-8-6-5-7-9-17)18-10-16(11-21-20(15)18)19-13(2)22-26-14(19)3/h5-12,14,19H,4H2,1-3H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole?
4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole has a molecular weight of 383.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-ethylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 123235776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).