[4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

C23H16ClF2IN2O2S2 — CID 135227180

IUPAC[4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
SMILESCn1cc(-c2cc(SC3(Cl)CC3)ccc2Oc2ccc(F)cc2F)c2ccn(SI)c2c1=O
InChIInChI=1S/C23H16ClF2IN2O2S2/c1-28-12-17(15-6-9-29(33-27)21(15)22(28)30)16-11-14(32-23(24)7-8-23)3-5-19(16)31-20-4-2-13(25)10-18(20)26/h2-6,9-12H,7-8H2,1H3
InChIKeyDYHUVILQZDLLBA-UHFFFAOYSA-N
MW616.88 g/mol
LogP7.74
Rot. Bonds6

About [4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

[4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (PubChem CID 135227180) has the molecular formula C23H16ClF2IN2O2S2 and a molecular weight of 616.88 g/mol. Its IUPAC name is [4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
PubChem CID135227180
Molecular FormulaC23H16ClF2IN2O2S2
Molecular Weight616.88 g/mol
Exact Mass615.94
IUPAC Name[4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
SMILESCn1cc(-c2cc(SC3(Cl)CC3)ccc2Oc2ccc(F)cc2F)c2ccn(SI)c2c1=O
InChIInChI=1S/C23H16ClF2IN2O2S2/c1-28-12-17(15-6-9-29(33-27)21(15)22(28)30)16-11-14(32-23(24)7-8-23)3-5-19(16)31-20-4-2-13(25)10-18(20)26/h2-6,9-12H,7-8H2,1H3
InChIKeyDYHUVILQZDLLBA-UHFFFAOYSA-N
XLogP7.74
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
CID 146323049
4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226795
1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile
CID 135227118
[4-[5-amino-2-(6-azaspiro[2.5]octan-6-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
CID 146326872
4-[5-amino-2-(2,4-difluorophenoxy)phenyl]-1,6-dimethylpyrazolo[5,4-c]pyridin-7-one
CID 134512110
5-[2-(2,4-difluorophenoxy)-5-methylphenyl]-3-[ethyl(methyl)amino]-1,4-dimethylpyridin-2-one
CID 142346200
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171083270
4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 142401024
[4-[2-hydroxy-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
CID 171082827
4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226794

Frequently Asked Questions

What is the IUPAC name of [4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (CID 135227180) is [4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is Cn1cc(-c2cc(SC3(Cl)CC3)ccc2Oc2ccc(F)cc2F)c2ccn(SI)c2c1=O.
What is the InChIKey of [4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The InChIKey is DYHUVILQZDLLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2IN2O2S2/c1-28-12-17(15-6-9-29(33-27)21(15)22(28)30)16-11-14(32-23(24)7-8-23)3-5-19(16)31-20-4-2-13(25)10-18(20)26/h2-6,9-12H,7-8H2,1H3.
What are the key properties of [4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
[4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite has a molecular weight of 616.88 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1-chlorocyclopropyl)sulfanyl-2-(2,4-difluorophenoxy)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 135227180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).