2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

C23H19ClF3N5O4S — CID 1202634

IUPAC2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C23H19ClF3N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33)
InChIKeyGHBFRNYKRGFHNL-UHFFFAOYSA-N
MW553.95 g/mol
LogP3.76
Rot. Bonds7

About 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 1202634) has the molecular formula C23H19ClF3N5O4S and a molecular weight of 553.95 g/mol. Its IUPAC name is 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID1202634
Molecular FormulaC23H19ClF3N5O4S
Molecular Weight553.95 g/mol
Exact Mass553.08
IUPAC Name2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C23H19ClF3N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33)
InChIKeyGHBFRNYKRGFHNL-UHFFFAOYSA-N
XLogP3.76
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.95
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 1202634) is 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is GHBFRNYKRGFHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33).
What are the key properties of 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 553.95 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 1202634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).