2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C18H18F3N5O3S — CID 3178445

IUPAC2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18F3N5O3S/c1-4-26-13-14(24(2)17(29)25(3)15(13)28)23-16(26)30-9-12(27)22-11-8-6-5-7-10(11)18(19,20)21/h5-8H,4,9H2,1-3H3,(H,22,27)
InChIKeyITVFXPYTAQEJBD-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.20
Rot. Bonds5

About 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3178445) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3178445
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18F3N5O3S/c1-4-26-13-14(24(2)17(29)25(3)15(13)28)23-16(26)30-9-12(27)22-11-8-6-5-7-10(11)18(19,20)21/h5-8H,4,9H2,1-3H3,(H,22,27)
InChIKeyITVFXPYTAQEJBD-UHFFFAOYSA-N
XLogP2.20
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3178445) is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ITVFXPYTAQEJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-4-26-13-14(24(2)17(29)25(3)15(13)28)23-16(26)30-9-12(27)22-11-8-6-5-7-10(11)18(19,20)21/h5-8H,4,9H2,1-3H3,(H,22,27).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 441.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3178445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).