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

C18H19N5O5S — CID 647398

IUPACN-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H19N5O5S/c1-4-23-14-15(21(2)18(26)22(3)16(14)25)20-17(23)29-8-13(24)19-10-5-6-11-12(7-10)28-9-27-11/h5-7H,4,8-9H2,1-3H3,(H,19,24)
InChIKeyUKNDPKGPQIERCW-UHFFFAOYSA-N
MW417.45 g/mol
LogP0.91
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 647398) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID647398
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H19N5O5S/c1-4-23-14-15(21(2)18(26)22(3)16(14)25)20-17(23)29-8-13(24)19-10-5-6-11-12(7-10)28-9-27-11/h5-7H,4,8-9H2,1-3H3,(H,19,24)
InChIKeyUKNDPKGPQIERCW-UHFFFAOYSA-N
XLogP0.91
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 50.91
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-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 647398) is N-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is CCn1c(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-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is UKNDPKGPQIERCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-4-23-14-15(21(2)18(26)22(3)16(14)25)20-17(23)29-8-13(24)19-10-5-6-11-12(7-10)28-9-27-11/h5-7H,4,8-9H2,1-3H3,(H,19,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 417.45 g/mol, XLogP of 0.91, 5 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-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 647398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).