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

C14H16N6O3S2 — CID 3178494

IUPAC2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nccs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H16N6O3S2/c1-4-20-9-10(18(2)14(23)19(3)11(9)22)17-13(20)25-7-8(21)16-12-15-5-6-24-12/h5-6H,4,7H2,1-3H3,(H,15,16,21)
InChIKeyGUXDHFSRUDGANJ-UHFFFAOYSA-N
MW380.46 g/mol
LogP0.64
Rot. Bonds5

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

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 3178494) has the molecular formula C14H16N6O3S2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID3178494
Molecular FormulaC14H16N6O3S2
Molecular Weight380.46 g/mol
Exact Mass380.07
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nccs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H16N6O3S2/c1-4-20-9-10(18(2)14(23)19(3)11(9)22)17-13(20)25-7-8(21)16-12-15-5-6-24-12/h5-6H,4,7H2,1-3H3,(H,15,16,21)
InChIKeyGUXDHFSRUDGANJ-UHFFFAOYSA-N
XLogP0.64
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3188071
2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3153527
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 4007298
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 8762905
ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3186663
2-[4-oxo-3-[2-[4-oxo-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 46370345

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 3178494) is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(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-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide is CCn1c(SCC(=O)Nc2nccs2)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-(1,3-thiazol-2-yl)acetamide?
The InChIKey is GUXDHFSRUDGANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S2/c1-4-20-9-10(18(2)14(23)19(3)11(9)22)17-13(20)25-7-8(21)16-12-15-5-6-24-12/h5-6H,4,7H2,1-3H3,(H,15,16,21).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 380.46 g/mol, XLogP of 0.64, 5 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-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3178494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).