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

C16H19N5O4S — CID 655299

IUPAC2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H19N5O4S/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)
InChIKeyAZOQOTAQLZIBDY-UHFFFAOYSA-N
MW377.43 g/mol
LogP0.46
Rot. Bonds6

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

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 655299) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID655299
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H19N5O4S/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)
InChIKeyAZOQOTAQLZIBDY-UHFFFAOYSA-N
XLogP0.46
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 44827593
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 653480
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 5310098
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 22430865
N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 164885647
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 30859736

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 655299) is 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide is CCn1c(SCC(=O)NCc2ccco2)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-(furan-2-ylmethyl)acetamide?
The InChIKey is AZOQOTAQLZIBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/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-(furan-2-ylmethyl)acetamide?
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 377.43 g/mol, XLogP of 0.46, 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 655299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).