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

C22H20N4O3S2 — CID 50841418

IUPAC2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(-c3ccccc3)nsc2c1=O
InChIInChI=1S/C22H20N4O3S2/c1-3-26-21(28)20-19(18(25-31-20)14-7-5-4-6-8-14)24-22(26)30-13-17(27)23-15-9-11-16(29-2)12-10-15/h4-12H,3,13H2,1-2H3,(H,23,27)
InChIKeyNEJXYMVFRSTCAC-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.28
Rot. Bonds7

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

2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 50841418) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID50841418
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(-c3ccccc3)nsc2c1=O
InChIInChI=1S/C22H20N4O3S2/c1-3-26-21(28)20-19(18(25-31-20)14-7-5-4-6-8-14)24-22(26)30-13-17(27)23-15-9-11-16(29-2)12-10-15/h4-12H,3,13H2,1-2H3,(H,23,27)
InChIKeyNEJXYMVFRSTCAC-UHFFFAOYSA-N
XLogP4.28
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 50841447
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
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-(2-methoxyphenyl)-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841730
N-(3-methylphenyl)-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841774
2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-phenylacetamide
CID 50841468
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-[(2R)-butan-2-yl]-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 92899090
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8674846
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
N-(4-methoxyphenyl)-2-(1,4,5-triphenylimidazol-2-yl)sulfanylacetamide
CID 3801507
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45498489

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 50841418) is 2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(-c3ccccc3)nsc2c1=O.
What is the InChIKey of 2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is NEJXYMVFRSTCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-3-26-21(28)20-19(18(25-31-20)14-7-5-4-6-8-14)24-22(26)30-13-17(27)23-15-9-11-16(29-2)12-10-15/h4-12H,3,13H2,1-2H3,(H,23,27).
What are the key properties of 2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 452.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 50841418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).