N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C19H23N5O3S — CID 1037754

IUPACN-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C19H23N5O3S/c1-6-12-9-7-8-11(2)14(12)20-13(25)10-28-18-21-16-15(22(18)3)17(26)24(5)19(27)23(16)4/h7-9H,6,10H2,1-5H3,(H,20,25)
InChIKeyTVDHPDRKIFQJBK-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.57
Rot. Bonds5

About N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 1037754) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID1037754
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C19H23N5O3S/c1-6-12-9-7-8-11(2)14(12)20-13(25)10-28-18-21-16-15(22(18)3)17(26)24(5)19(27)23(16)4/h7-9H,6,10H2,1-5H3,(H,20,25)
InChIKeyTVDHPDRKIFQJBK-UHFFFAOYSA-N
XLogP1.57
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 1037754) is N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is CCc1cccc(C)c1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is TVDHPDRKIFQJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-6-12-9-7-8-11(2)14(12)20-13(25)10-28-18-21-16-15(22(18)3)17(26)24(5)19(27)23(16)4/h7-9H,6,10H2,1-5H3,(H,20,25).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 401.49 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 1037754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).