5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C17H22BN3O2S — CID 171059240

IUPAC5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCC1(C)OB(c2cnc(N3CCc4sccc4C3)nc2)OC1(C)C
InChIInChI=1S/C17H22BN3O2S/c1-16(2)17(3,4)23-18(22-16)13-9-19-15(20-10-13)21-7-5-14-12(11-21)6-8-24-14/h6,8-10H,5,7,11H2,1-4H3
InChIKeyMZDSTPFULXYIJL-UHFFFAOYSA-N
MW343.26 g/mol
LogP2.40
Rot. Bonds2

About 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 171059240) has the molecular formula C17H22BN3O2S and a molecular weight of 343.26 g/mol. Its IUPAC name is 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID171059240
Molecular FormulaC17H22BN3O2S
Molecular Weight343.26 g/mol
Exact Mass343.15
IUPAC Name5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCC1(C)OB(c2cnc(N3CCc4sccc4C3)nc2)OC1(C)C
InChIInChI=1S/C17H22BN3O2S/c1-16(2)17(3,4)23-18(22-16)13-9-19-15(20-10-13)21-7-5-14-12(11-21)6-8-24-14/h6,8-10H,5,7,11H2,1-4H3
InChIKeyMZDSTPFULXYIJL-UHFFFAOYSA-N
XLogP2.40
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 171059240) is 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is CC1(C)OB(c2cnc(N3CCc4sccc4C3)nc2)OC1(C)C.
What is the InChIKey of 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is MZDSTPFULXYIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O2S/c1-16(2)17(3,4)23-18(22-16)13-9-19-15(20-10-13)21-7-5-14-12(11-21)6-8-24-14/h6,8-10H,5,7,11H2,1-4H3.
What are the key properties of 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 343.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 171059240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).