2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C22H22N4O5S2 — CID 3242940

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccsc3c2=O)cc1OC
InChIInChI=1S/C22H22N4O5S2/c1-13-10-18(25-31-13)24-19(27)12-33-22-23-15-7-9-32-20(15)21(28)26(22)8-6-14-4-5-16(29-2)17(11-14)30-3/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,24,25,27)
InChIKeyMZIAIURGYCSNAG-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.75
Rot. Bonds9

About 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3242940) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID3242940
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccsc3c2=O)cc1OC
InChIInChI=1S/C22H22N4O5S2/c1-13-10-18(25-31-13)24-19(27)12-33-22-23-15-7-9-32-20(15)21(28)26(22)8-6-14-4-5-16(29-2)17(11-14)30-3/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,24,25,27)
InChIKeyMZIAIURGYCSNAG-UHFFFAOYSA-N
XLogP3.75
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3245246
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336362
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922333
N-(2,4-dimethoxyphenyl)-2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921804
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 3262699
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 46922541
N-(2,5-dimethoxyphenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922269
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 46921486
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4565344
N-(3,5-dichlorophenyl)-2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921910
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3503330

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3242940) is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccsc3c2=O)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is MZIAIURGYCSNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-13-10-18(25-31-13)24-19(27)12-33-22-23-15-7-9-32-20(15)21(28)26(22)8-6-14-4-5-16(29-2)17(11-14)30-3/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,24,25,27).
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 486.58 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3242940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).