2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide

C23H20BClN2O4S — CID 90338614

IUPAC2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide
SMILESO=S1(=O)CCCc2nc(-c3cccc(Cl)c3)nc(Cc3ccc(C4=CCOB4O)cc3)c21
InChIInChI=1S/C23H20BClN2O4S/c25-18-4-1-3-17(14-18)23-26-20-5-2-12-32(29,30)22(20)21(27-23)13-15-6-8-16(9-7-15)19-10-11-31-24(19)28/h1,3-4,6-10,14,28H,2,5,11-13H2
InChIKeyRXLGJWIBXKWOSC-UHFFFAOYSA-N
MW466.76 g/mol
LogP3.54
Rot. Bonds4

About 2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide

2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide (PubChem CID 90338614) has the molecular formula C23H20BClN2O4S and a molecular weight of 466.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide
PubChem CID90338614
Molecular FormulaC23H20BClN2O4S
Molecular Weight466.76 g/mol
Exact Mass466.09
IUPAC Name2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide
SMILESO=S1(=O)CCCc2nc(-c3cccc(Cl)c3)nc(Cc3ccc(C4=CCOB4O)cc3)c21
InChIInChI=1S/C23H20BClN2O4S/c25-18-4-1-3-17(14-18)23-26-20-5-2-12-32(29,30)22(20)21(27-23)13-15-6-8-16(9-7-15)19-10-11-31-24(19)28/h1,3-4,6-10,14,28H,2,5,11-13H2
InChIKeyRXLGJWIBXKWOSC-UHFFFAOYSA-N
XLogP3.54
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 53.54
H-Bond Donors ≤ 51
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 2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide?
The IUPAC name of 2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide (CID 90338614) is 2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide?
The canonical SMILES for 2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide is O=S1(=O)CCCc2nc(-c3cccc(Cl)c3)nc(Cc3ccc(C4=CCOB4O)cc3)c21.
What is the InChIKey of 2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide?
The InChIKey is RXLGJWIBXKWOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BClN2O4S/c25-18-4-1-3-17(14-18)23-26-20-5-2-12-32(29,30)22(20)21(27-23)13-15-6-8-16(9-7-15)19-10-11-31-24(19)28/h1,3-4,6-10,14,28H,2,5,11-13H2.
What are the key properties of 2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide?
2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide has a molecular weight of 466.76 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[[4-(2-hydroxy-5H-oxaborol-3-yl)phenyl]methyl]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5,5-dioxide is sourced from PubChem (CID 90338614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).