2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C20H22N4O4S3 — CID 136874941

IUPAC2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NC[C@H]4CCCO4)nc32)cc1
InChIInChI=1S/C20H22N4O4S3/c1-2-27-13-7-5-12(6-8-13)24-17-16(31-20(24)29)18(26)23-19(22-17)30-11-15(25)21-10-14-4-3-9-28-14/h5-8,14H,2-4,9-11H2,1H3,(H,21,25)(H,22,23,26)/t14-/m1/s1
InChIKeyCFEGZGPKCHUVBE-CQSZACIVSA-N
MW478.62 g/mol
LogP3.29
Rot. Bonds8

About 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 136874941) has the molecular formula C20H22N4O4S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID136874941
Molecular FormulaC20H22N4O4S3
Molecular Weight478.62 g/mol
Exact Mass478.08
IUPAC Name2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NC[C@H]4CCCO4)nc32)cc1
InChIInChI=1S/C20H22N4O4S3/c1-2-27-13-7-5-12(6-8-13)24-17-16(31-20(24)29)18(26)23-19(22-17)30-11-15(25)21-10-14-4-3-9-28-14/h5-8,14H,2-4,9-11H2,1H3,(H,21,25)(H,22,23,26)/t14-/m1/s1
InChIKeyCFEGZGPKCHUVBE-CQSZACIVSA-N
XLogP3.29
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135951232
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135904896
3-(4-ethoxyphenyl)-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136896277
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 135506854
2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98350923
2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide
CID 135893706
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2155332
2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5056915
2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23971281
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135547329
2-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54811659
4-ethoxy-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832747

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 136874941) is 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NC[C@H]4CCCO4)nc32)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is CFEGZGPKCHUVBE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O4S3/c1-2-27-13-7-5-12(6-8-13)24-17-16(31-20(24)29)18(26)23-19(22-17)30-11-15(25)21-10-14-4-3-9-28-14/h5-8,14H,2-4,9-11H2,1H3,(H,21,25)(H,22,23,26)/t14-/m1/s1.
What are the key properties of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 478.62 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 136874941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).