2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C23H22N4O3S2 — CID 50841447

IUPAC2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(-c3ccc(C)cc3)nsc2c1=O
InChIInChI=1S/C23H22N4O3S2/c1-4-27-22(29)21-20(19(26-32-21)15-7-5-14(2)6-8-15)25-23(27)31-13-18(28)24-16-9-11-17(30-3)12-10-16/h5-12H,4,13H2,1-3H3,(H,24,28)
InChIKeyJPVQYOYYXANIJP-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.59
Rot. Bonds7

About 2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 50841447) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID50841447
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(-c3ccc(C)cc3)nsc2c1=O
InChIInChI=1S/C23H22N4O3S2/c1-4-27-22(29)21-20(19(26-32-21)15-7-5-14(2)6-8-15)25-23(27)31-13-18(28)24-16-9-11-17(30-3)12-10-16/h5-12H,4,13H2,1-3H3,(H,24,28)
InChIKeyJPVQYOYYXANIJP-UHFFFAOYSA-N
XLogP4.59
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 50841418
methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
CID 50841684
2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50841709
N-[(2S)-butan-2-yl]-2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 92899092
2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-phenylacetamide
CID 50841468
N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841490
N-(3-methylphenyl)-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841774
N-(2,5-dimethoxyphenyl)-2-[3-ethyl-7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 27375270
N-(2-methoxyphenyl)-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841730
N-(2,4-dimethoxyphenyl)-2-[3-ethyl-7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 27375566
N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 5207443
2-(1-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 135471749

Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 50841447) is 2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(-c3ccc(C)cc3)nsc2c1=O.
What is the InChIKey of 2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is JPVQYOYYXANIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-4-27-22(29)21-20(19(26-32-21)15-7-5-14(2)6-8-15)25-23(27)31-13-18(28)24-16-9-11-17(30-3)12-10-16/h5-12H,4,13H2,1-3H3,(H,24,28).
What are the key properties of 2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 466.59 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 50841447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).