3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

C16H21BN2O2S — CID 170803216

IUPAC3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2cnc3cc[nH]c3c2)CS)OC1(C)C
InChIInChI=1S/C16H21BN2O2S/c1-15(2)16(3,4)21-17(20-15)12(10-22)7-11-8-14-13(19-9-11)5-6-18-14/h5-9,18,22H,10H2,1-4H3
InChIKeyASDAPCFJUCBKBF-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.51
Rot. Bonds3

About 3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (PubChem CID 170803216) has the molecular formula C16H21BN2O2S and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
PubChem CID170803216
Molecular FormulaC16H21BN2O2S
Molecular Weight316.24 g/mol
Exact Mass316.14
IUPAC Name3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2cnc3cc[nH]c3c2)CS)OC1(C)C
InChIInChI=1S/C16H21BN2O2S/c1-15(2)16(3,4)21-17(20-15)12(10-22)7-11-8-14-13(19-9-11)5-6-18-14/h5-9,18,22H,10H2,1-4H3
InChIKeyASDAPCFJUCBKBF-UHFFFAOYSA-N
XLogP3.51
TPSA47.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(6-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802559
2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-4-one
CID 170802578
3-(1H-indol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803231
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-ene-1-thiol
CID 170803956
2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde
CID 170803162
2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802701
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804044
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3-trimethylsilylphenyl)prop-2-ene-1-thiol
CID 170803307
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803916
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3,4,5-trichlorophenyl)prop-2-ene-1-thiol
CID 170802890
3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802691

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (CID 170803216) is 3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is CC1(C)OB(C(=Cc2cnc3cc[nH]c3c2)CS)OC1(C)C.
What is the InChIKey of 3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The InChIKey is ASDAPCFJUCBKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O2S/c1-15(2)16(3,4)21-17(20-15)12(10-22)7-11-8-14-13(19-9-11)5-6-18-14/h5-9,18,22H,10H2,1-4H3.
What are the key properties of 3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol has a molecular weight of 316.24 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrolo[3,2-b]pyridin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 170803216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).