4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol

C19H19FN2O4S — CID 90420106

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3(O)CCS(=O)(=O)CC3)cc12
InChIInChI=1S/C19H19FN2O4S/c1-26-16-3-2-12(20)10-14(16)13-4-7-21-18-15(13)11-17(22-18)19(23)5-8-27(24,25)9-6-19/h2-4,7,10-11,23H,5-6,8-9H2,1H3,(H,21,22)
InChIKeyOEFXUFLJPANOSK-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.77
Rot. Bonds3

About 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol (PubChem CID 90420106) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol
PubChem CID90420106
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3(O)CCS(=O)(=O)CC3)cc12
InChIInChI=1S/C19H19FN2O4S/c1-26-16-3-2-12(20)10-14(16)13-4-7-21-18-15(13)11-17(22-18)19(23)5-8-27(24,25)9-6-19/h2-4,7,10-11,23H,5-6,8-9H2,1H3,(H,21,22)
InChIKeyOEFXUFLJPANOSK-UHFFFAOYSA-N
XLogP2.77
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol (CID 90420106) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol is COc1ccc(F)cc1-c1ccnc2[nH]c(C3(O)CCS(=O)(=O)CC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol?
The InChIKey is OEFXUFLJPANOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-26-16-3-2-12(20)10-14(16)13-4-7-21-18-15(13)11-17(22-18)19(23)5-8-27(24,25)9-6-19/h2-4,7,10-11,23H,5-6,8-9H2,1H3,(H,21,22).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol has a molecular weight of 390.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,1-dioxothian-4-ol is sourced from PubChem (CID 90420106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).