methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate

C23H21FN4O4S — CID 1265616

IUPACmethyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1
InChIInChI=1S/C23H21FN4O4S/c1-26-19-18(20(29)27(2)23(26)31)28(12-16-6-4-5-7-17(16)24)22(25-19)33-13-14-8-10-15(11-9-14)21(30)32-3/h4-11H,12-13H2,1-3H3
InChIKeyXCLRBHJNLVMHHR-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.70
Rot. Bonds6

About methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate

methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate (PubChem CID 1265616) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate
PubChem CID1265616
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Namemethyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1
InChIInChI=1S/C23H21FN4O4S/c1-26-19-18(20(29)27(2)23(26)31)28(12-16-6-4-5-7-17(16)24)22(25-19)33-13-14-8-10-15(11-9-14)21(30)32-3/h4-11H,12-13H2,1-3H3
InChIKeyXCLRBHJNLVMHHR-UHFFFAOYSA-N
XLogP2.70
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate (CID 1265616) is methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1.
What is the InChIKey of methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate?
The InChIKey is XCLRBHJNLVMHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-26-19-18(20(29)27(2)23(26)31)28(12-16-6-4-5-7-17(16)24)22(25-19)33-13-14-8-10-15(11-9-14)21(30)32-3/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate?
methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate has a molecular weight of 468.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 1265616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).