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

C18H23N5O3S2 — CID 653480

IUPAC2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H23N5O3S2/c1-4-5-8-23-14-15(21(2)18(26)22(3)16(14)25)20-17(23)28-11-13(24)19-10-12-7-6-9-27-12/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,19,24)
InChIKeyAGICGTVHXALFJA-UHFFFAOYSA-N
MW421.55 g/mol
LogP1.70
Rot. Bonds8

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

2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 653480) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID653480
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H23N5O3S2/c1-4-5-8-23-14-15(21(2)18(26)22(3)16(14)25)20-17(23)28-11-13(24)19-10-12-7-6-9-27-12/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,19,24)
InChIKeyAGICGTVHXALFJA-UHFFFAOYSA-N
XLogP1.70
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 9329551
N-tert-butyl-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3188050
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 655299
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
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-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 42156695
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 4809908
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 5110121
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300

Frequently Asked Questions

What is the IUPAC name of 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 653480) is 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide is CCCCn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is AGICGTVHXALFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-4-5-8-23-14-15(21(2)18(26)22(3)16(14)25)20-17(23)28-11-13(24)19-10-12-7-6-9-27-12/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,19,24).
What are the key properties of 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 653480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).