2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C20H20N6O3S2 — CID 3188047

IUPAC2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H20N6O3S2/c1-4-26-15-16(24(2)20(29)25(3)17(15)28)23-19(26)31-11-14(27)22-18-21-13(10-30-18)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,21,22,27)
InChIKeyYUAPYZYBLOUCOT-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.31
Rot. Bonds6

About 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3188047) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID3188047
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H20N6O3S2/c1-4-26-15-16(24(2)20(29)25(3)17(15)28)23-19(26)31-11-14(27)22-18-21-13(10-30-18)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,21,22,27)
InChIKeyYUAPYZYBLOUCOT-UHFFFAOYSA-N
XLogP2.31
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 3188047) is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)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-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is YUAPYZYBLOUCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c1-4-26-15-16(24(2)20(29)25(3)17(15)28)23-19(26)31-11-14(27)22-18-21-13(10-30-18)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,21,22,27).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 456.55 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3188047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).