2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C25H27BN2O3S — CID 171526650

IUPAC2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc5c(c(=O)[nH]4)CSCC5)cc3)cc2)OC1(C)C
InChIInChI=1S/C25H27BN2O3S/c1-24(2)25(3,4)31-26(30-24)19-11-9-17(10-12-19)16-5-7-18(8-6-16)22-27-21-13-14-32-15-20(21)23(29)28-22/h5-12H,13-15H2,1-4H3,(H,27,28,29)
InChIKeyAPDNLTUIJUUBCO-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.19
Rot. Bonds3

About 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 171526650) has the molecular formula C25H27BN2O3S and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID171526650
Molecular FormulaC25H27BN2O3S
Molecular Weight446.38 g/mol
Exact Mass446.18
IUPAC Name2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc5c(c(=O)[nH]4)CSCC5)cc3)cc2)OC1(C)C
InChIInChI=1S/C25H27BN2O3S/c1-24(2)25(3,4)31-26(30-24)19-11-9-17(10-12-19)16-5-7-18(8-6-16)22-27-21-13-14-32-15-20(21)23(29)28-22/h5-12H,13-15H2,1-4H3,(H,27,28,29)
InChIKeyAPDNLTUIJUUBCO-UHFFFAOYSA-N
XLogP4.19
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526726
2-(4-bromo-3-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526753
[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid
CID 171526748
[3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
CID 171526641
[2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526825
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
[3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526660
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one
CID 59232418
4,4,5,5-tetramethyl-2-[4-(4-phosphorosophenyl)phenyl]-1,3,2-dioxaborolane
CID 175044062
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 171526650) is 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is CC1(C)OB(c2ccc(-c3ccc(-c4nc5c(c(=O)[nH]4)CSCC5)cc3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is APDNLTUIJUUBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN2O3S/c1-24(2)25(3,4)31-26(30-24)19-11-9-17(10-12-19)16-5-7-18(8-6-16)22-27-21-13-14-32-15-20(21)23(29)28-22/h5-12H,13-15H2,1-4H3,(H,27,28,29).
What are the key properties of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 446.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 171526650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).