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

C23H18Cl2F3N5O4S — CID 1045562

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIInChI=1S/C23H18Cl2F3N5O4S/c1-31-18-19(32(2)22(36)33(20(18)35)10-12-3-4-13(24)9-16(12)25)30-21(31)38-11-17(34)29-14-5-7-15(8-6-14)37-23(26,27)28/h3-9H,10-11H2,1-2H3,(H,29,34)
InChIKeyXJIMXLJEXSEPPW-UHFFFAOYSA-N
MW588.40 g/mol
LogP4.42
Rot. Bonds7

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

2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 1045562) has the molecular formula C23H18Cl2F3N5O4S and a molecular weight of 588.40 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID1045562
Molecular FormulaC23H18Cl2F3N5O4S
Molecular Weight588.40 g/mol
Exact Mass587.04
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIInChI=1S/C23H18Cl2F3N5O4S/c1-31-18-19(32(2)22(36)33(20(18)35)10-12-3-4-13(24)9-16(12)25)30-21(31)38-11-17(34)29-14-5-7-15(8-6-14)37-23(26,27)28/h3-9H,10-11H2,1-2H3,(H,29,34)
InChIKeyXJIMXLJEXSEPPW-UHFFFAOYSA-N
XLogP4.42
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 1045562) is 2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is Cn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is XJIMXLJEXSEPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N5O4S/c1-31-18-19(32(2)22(36)33(20(18)35)10-12-3-4-13(24)9-16(12)25)30-21(31)38-11-17(34)29-14-5-7-15(8-6-14)37-23(26,27)28/h3-9H,10-11H2,1-2H3,(H,29,34).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 588.40 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 1045562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).