2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C16H19N5O3S2 — CID 655213

IUPAC2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H19N5O3S2/c1-4-21-12-13(19(2)16(24)20(3)14(12)23)18-15(21)26-9-11(22)17-8-10-6-5-7-25-10/h5-7H,4,8-9H2,1-3H3,(H,17,22)
InChIKeyKQZOTUCOFDMGIB-UHFFFAOYSA-N
MW393.49 g/mol
LogP0.92
Rot. Bonds6

About 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 655213) has the molecular formula C16H19N5O3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID655213
Molecular FormulaC16H19N5O3S2
Molecular Weight393.49 g/mol
Exact Mass393.09
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H19N5O3S2/c1-4-21-12-13(19(2)16(24)20(3)14(12)23)18-15(21)26-9-11(22)17-8-10-6-5-7-25-10/h5-7H,4,8-9H2,1-3H3,(H,17,22)
InChIKeyKQZOTUCOFDMGIB-UHFFFAOYSA-N
XLogP0.92
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 655213) is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide is CCn1c(SCC(=O)NCc2cccs2)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-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KQZOTUCOFDMGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-4-21-12-13(19(2)16(24)20(3)14(12)23)18-15(21)26-9-11(22)17-8-10-6-5-7-25-10/h5-7H,4,8-9H2,1-3H3,(H,17,22).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 393.49 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 655213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).