N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C22H25N3O3S3 — CID 40858550

IUPACN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1
InChIInChI=1S/C22H25N3O3S3/c1-14-15(2)30-22-20(14)21(23-16(3)24-22)29-12-19(26)25(11-17-7-5-4-6-8-17)18-9-10-31(27,28)13-18/h4-8,18H,9-13H2,1-3H3/t18-/m1/s1
InChIKeyGMHPIZHVJUHSJH-GOSISDBHSA-N
MW475.66 g/mol
LogP3.92
Rot. Bonds6

About N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 40858550) has the molecular formula C22H25N3O3S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID40858550
Molecular FormulaC22H25N3O3S3
Molecular Weight475.66 g/mol
Exact Mass475.11
IUPAC NameN-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1
InChIInChI=1S/C22H25N3O3S3/c1-14-15(2)30-22-20(14)21(23-16(3)24-22)29-12-19(26)25(11-17-7-5-4-6-8-17)18-9-10-31(27,28)13-18/h4-8,18H,9-13H2,1-3H3/t18-/m1/s1
InChIKeyGMHPIZHVJUHSJH-GOSISDBHSA-N
XLogP3.92
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41208774
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 41014358
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41166419
[(3R)-1,1-dioxothiolan-3-yl] 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 8952111
N-cyclohexyl-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362647
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7887414
ethyl 4-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2550998
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40903383
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40565640
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2475650
N-benzyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17430117
N-benzyl-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9373620

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 40858550) is N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is Cc1nc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1.
What is the InChIKey of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is GMHPIZHVJUHSJH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O3S3/c1-14-15(2)30-22-20(14)21(23-16(3)24-22)29-12-19(26)25(11-17-7-5-4-6-8-17)18-9-10-31(27,28)13-18/h4-8,18H,9-13H2,1-3H3/t18-/m1/s1.
What are the key properties of N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 475.66 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 40858550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).