4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine

C30H28FN3O4S2 — CID 90226266

IUPAC4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCOCC4)s3)cc12
InChIInChI=1S/C30H28FN3O4S2/c1-20-6-9-23(10-7-20)40(35,36)34-19-26(24-4-3-5-27(31)29(24)37-2)25-16-21(17-32-30(25)34)28-11-8-22(39-28)18-33-12-14-38-15-13-33/h3-11,16-17,19H,12-15,18H2,1-2H3
InChIKeyFNDNZOGARKHUGP-UHFFFAOYSA-N
MW577.70 g/mol
LogP5.96
Rot. Bonds7

About 4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine

4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (PubChem CID 90226266) has the molecular formula C30H28FN3O4S2 and a molecular weight of 577.70 g/mol. Its IUPAC name is 4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
PubChem CID90226266
Molecular FormulaC30H28FN3O4S2
Molecular Weight577.70 g/mol
Exact Mass577.15
IUPAC Name4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCOCC4)s3)cc12
InChIInChI=1S/C30H28FN3O4S2/c1-20-6-9-23(10-7-20)40(35,36)34-19-26(24-4-3-5-27(31)29(24)37-2)25-16-21(17-32-30(25)34)28-11-8-22(39-28)18-33-12-14-38-15-13-33/h3-11,16-17,19H,12-15,18H2,1-2H3
InChIKeyFNDNZOGARKHUGP-UHFFFAOYSA-N
XLogP5.96
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (CID 90226266) is 4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.
What is the InChIKey of 4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The InChIKey is FNDNZOGARKHUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4S2/c1-20-6-9-23(10-7-20)40(35,36)34-19-26(24-4-3-5-27(31)29(24)37-2)25-16-21(17-32-30(25)34)28-11-8-22(39-28)18-33-12-14-38-15-13-33/h3-11,16-17,19H,12-15,18H2,1-2H3.
What are the key properties of 4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine has a molecular weight of 577.70 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is sourced from PubChem (CID 90226266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).