N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C23H19N3O4S2 — CID 50926361

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c1
InChIInChI=1S/C23H19N3O4S2/c1-13-3-4-14(2)17(9-13)26-22(28)21-16(7-8-31-21)25-23(26)32-11-20(27)24-15-5-6-18-19(10-15)30-12-29-18/h3-10H,11-12H2,1-2H3,(H,24,27)
InChIKeyAHQYBGMDBURPDY-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.52
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 50926361) has the molecular formula C23H19N3O4S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID50926361
Molecular FormulaC23H19N3O4S2
Molecular Weight465.56 g/mol
Exact Mass465.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c1
InChIInChI=1S/C23H19N3O4S2/c1-13-3-4-14(2)17(9-13)26-22(28)21-16(7-8-31-21)25-23(26)32-11-20(27)24-15-5-6-18-19(10-15)30-12-29-18/h3-10H,11-12H2,1-2H3,(H,24,27)
InChIKeyAHQYBGMDBURPDY-UHFFFAOYSA-N
XLogP4.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926348
N-(2,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926334
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 50926311
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 50926296
N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926291
2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 50926188
N-(1,3-benzodioxol-5-yl)-2-[[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzamide
CID 33339801
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135629630
N-(2,3-dihydro-1H-inden-1-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926387
N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927319
2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50926478
N-(2-chlorophenyl)-2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926155

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 50926361) is N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is AHQYBGMDBURPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S2/c1-13-3-4-14(2)17(9-13)26-22(28)21-16(7-8-31-21)25-23(26)32-11-20(27)24-15-5-6-18-19(10-15)30-12-29-18/h3-10H,11-12H2,1-2H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 465.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 50926361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).