N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C20H23N5O5S — CID 652008

IUPACN-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H23N5O5S/c1-4-5-8-25-16-17(23(2)20(28)24(3)18(16)27)22-19(25)31-10-15(26)21-12-6-7-13-14(9-12)30-11-29-13/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,21,26)
InChIKeyAVNHDGWDRXWNIH-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.69
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 652008) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID652008
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H23N5O5S/c1-4-5-8-25-16-17(23(2)20(28)24(3)18(16)27)22-19(25)31-10-15(26)21-12-6-7-13-14(9-12)30-11-29-13/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,21,26)
InChIKeyAVNHDGWDRXWNIH-UHFFFAOYSA-N
XLogP1.69
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 652008) is N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is AVNHDGWDRXWNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-4-5-8-25-16-17(23(2)20(28)24(3)18(16)27)22-19(25)31-10-15(26)21-12-6-7-13-14(9-12)30-11-29-13/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,21,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 445.50 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 652008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).