methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate

C25H23N5O5S — CID 145344183

IUPACmethyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate
SMILESCCn1c(CSc2nc3cc(C(=O)OC)ccc3o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(C)cc1
InChIInChI=1S/C25H23N5O5S/c1-4-29-19(13-36-25-26-17-11-16(23(32)34-3)9-10-18(17)35-25)27-21-20(29)22(31)28-24(33)30(21)12-15-7-5-14(2)6-8-15/h5-11H,4,12-13H2,1-3H3,(H,28,31,33)
InChIKeyHQFRIYUDRDVCPR-UHFFFAOYSA-N
MW505.56 g/mol
LogP3.48
Rot. Bonds7

About methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate

methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 145344183) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate
PubChem CID145344183
Molecular FormulaC25H23N5O5S
Molecular Weight505.56 g/mol
Exact Mass505.14
IUPAC Namemethyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate
SMILESCCn1c(CSc2nc3cc(C(=O)OC)ccc3o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(C)cc1
InChIInChI=1S/C25H23N5O5S/c1-4-29-19(13-36-25-26-17-11-16(23(32)34-3)9-10-18(17)35-25)27-21-20(29)22(31)28-24(33)30(21)12-15-7-5-14(2)6-8-15/h5-11H,4,12-13H2,1-3H3,(H,28,31,33)
InChIKeyHQFRIYUDRDVCPR-UHFFFAOYSA-N
XLogP3.48
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate (CID 145344183) is methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate is CCn1c(CSc2nc3cc(C(=O)OC)ccc3o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(C)cc1.
What is the InChIKey of methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is HQFRIYUDRDVCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S/c1-4-29-19(13-36-25-26-17-11-16(23(32)34-3)9-10-18(17)35-25)27-21-20(29)22(31)28-24(33)30(21)12-15-7-5-14(2)6-8-15/h5-11H,4,12-13H2,1-3H3,(H,28,31,33).
What are the key properties of methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate?
methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 505.56 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 145344183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).