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

C26H29BN2O4S — CID 171526726

IUPAC2-[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
SMILESCOc1cc(-c2ccc(-c3nc4c(c(=O)[nH]3)CSCC4)cc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H29BN2O4S/c1-25(2)26(3,4)33-27(32-25)20-11-10-18(14-22(20)31-5)16-6-8-17(9-7-16)23-28-21-12-13-34-15-19(21)24(30)29-23/h6-11,14H,12-13,15H2,1-5H3,(H,28,29,30)
InChIKeyZJJJVMCLSVJIAO-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.20
Rot. Bonds4

About 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

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 (PubChem CID 171526726) has the molecular formula C26H29BN2O4S and a molecular weight of 476.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171526726
Molecular FormulaC26H29BN2O4S
Molecular Weight476.41 g/mol
Exact Mass476.19
IUPAC Name2-[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
SMILESCOc1cc(-c2ccc(-c3nc4c(c(=O)[nH]3)CSCC4)cc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H29BN2O4S/c1-25(2)26(3,4)33-27(32-25)20-11-10-18(14-22(20)31-5)16-6-8-17(9-7-16)23-28-21-12-13-34-15-19(21)24(30)29-23/h6-11,14H,12-13,15H2,1-5H3,(H,28,29,30)
InChIKeyZJJJVMCLSVJIAO-UHFFFAOYSA-N
XLogP4.20
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(-c3nc4c(c(=O)[nH]3)CSCC4)cc2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is ZJJJVMCLSVJIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN2O4S/c1-25(2)26(3,4)33-27(32-25)20-11-10-18(14-22(20)31-5)16-6-8-17(9-7-16)23-28-21-12-13-34-15-19(21)24(30)29-23/h6-11,14H,12-13,15H2,1-5H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 476.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171526726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).