N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide

C19H22N6O3S2 — CID 43811526

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N6O3S2/c1-6-7-25-14-15(23(4)19(28)24(5)17(14)27)22-18(25)29-9-13(26)21-16-12(8-20)10(2)11(3)30-16/h6-7,9H2,1-5H3,(H,21,26)
InChIKeyWYSAODSRXSTQSO-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.12
Rot. Bonds6

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide (PubChem CID 43811526) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
PubChem CID43811526
Molecular FormulaC19H22N6O3S2
Molecular Weight446.56 g/mol
Exact Mass446.12
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N6O3S2/c1-6-7-25-14-15(23(4)19(28)24(5)17(14)27)22-18(25)29-9-13(26)21-16-12(8-20)10(2)11(3)30-16/h6-7,9H2,1-5H3,(H,21,26)
InChIKeyWYSAODSRXSTQSO-UHFFFAOYSA-N
XLogP2.12
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 3172866
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 650308
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1162808
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1138398
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443
ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1138417
ethyl 2-[[2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3186663
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3178494
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151027
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 3169058

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide (CID 43811526) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide is CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide?
The InChIKey is WYSAODSRXSTQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c1-6-7-25-14-15(23(4)19(28)24(5)17(14)27)22-18(25)29-9-13(26)21-16-12(8-20)10(2)11(3)30-16/h6-7,9H2,1-5H3,(H,21,26).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide has a molecular weight of 446.56 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 43811526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).