[3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C22H25BIN3O2S — CID 143540345

IUPAC[3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESC=c1[nH]cc/c1=C/C(=C\C)c1cn(SI)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C22H25BIN3O2S/c1-7-15(10-16-8-9-25-14(16)2)19-13-27(30-24)20-18(19)11-17(12-26-20)23-28-21(3,4)22(5,6)29-23/h7-13,25H,2H2,1,3-6H3/b15-7+,16-10-
InChIKeyQOYBQMLINARGIH-CECBYWJVSA-N
MW533.24 g/mol
LogP3.80
Rot. Bonds4

About [3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 143540345) has the molecular formula C22H25BIN3O2S and a molecular weight of 533.24 g/mol. Its IUPAC name is [3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID143540345
Molecular FormulaC22H25BIN3O2S
Molecular Weight533.24 g/mol
Exact Mass533.08
IUPAC Name[3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESC=c1[nH]cc/c1=C/C(=C\C)c1cn(SI)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C22H25BIN3O2S/c1-7-15(10-16-8-9-25-14(16)2)19-13-27(30-24)20-18(19)11-17(12-26-20)23-28-21(3,4)22(5,6)29-23/h7-13,25H,2H2,1,3-6H3/b15-7+,16-10-
InChIKeyQOYBQMLINARGIH-CECBYWJVSA-N
XLogP3.80
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.24
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 143540345) is [3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is C=c1[nH]cc/c1=C/C(=C\C)c1cn(SI)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of [3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is QOYBQMLINARGIH-CECBYWJVSA-N. The full InChI is InChI=1S/C22H25BIN3O2S/c1-7-15(10-16-8-9-25-14(16)2)19-13-27(30-24)20-18(19)11-17(12-26-20)23-28-21(3,4)22(5,6)29-23/h7-13,25H,2H2,1,3-6H3/b15-7+,16-10-.
What are the key properties of [3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 533.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E,1Z)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-en-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 143540345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).