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

C23H21N3O2S2 — CID 50926291

IUPACN-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)NCc3ccccc3)nc3ccsc3c2=O)c1
InChIInChI=1S/C23H21N3O2S2/c1-15-8-9-16(2)19(12-15)26-22(28)21-18(10-11-29-21)25-23(26)30-14-20(27)24-13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyZTAFNKOCJQUCIY-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.47
Rot. Bonds6

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

N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 50926291) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID50926291
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC NameN-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2c(SCC(=O)NCc3ccccc3)nc3ccsc3c2=O)c1
InChIInChI=1S/C23H21N3O2S2/c1-15-8-9-16(2)19(12-15)26-22(28)21-18(10-11-29-21)25-23(26)30-14-20(27)24-13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyZTAFNKOCJQUCIY-UHFFFAOYSA-N
XLogP4.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329910
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 50926311
2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50926415
N-(2,4-dimethylphenyl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926334
2-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825269
N-butyl-2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926147
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 50926296
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-(3,4-dimethoxyphenyl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926348
2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 50926188
N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 42794291
N-(1,3-benzodioxol-5-yl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926361

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 50926291) is N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is Cc1ccc(C)c(-n2c(SCC(=O)NCc3ccccc3)nc3ccsc3c2=O)c1.
What is the InChIKey of N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is ZTAFNKOCJQUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-15-8-9-16(2)19(12-15)26-22(28)21-18(10-11-29-21)25-23(26)30-14-20(27)24-13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 435.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 50926291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).