methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate

C24H22N4O4S2 — CID 50841684

IUPACmethyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c(-c3ccc(C)cc3)nsc2c1=O
InChIInChI=1S/C24H22N4O4S2/c1-4-28-22(30)21-20(19(27-34-21)15-7-5-14(2)6-8-15)26-24(28)33-13-18(29)25-17-11-9-16(10-12-17)23(31)32-3/h5-12H,4,13H2,1-3H3,(H,25,29)
InChIKeyCSMBDLLQYLFWOF-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.37
Rot. Bonds7

About methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 50841684) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID50841684
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Namemethyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c(-c3ccc(C)cc3)nsc2c1=O
InChIInChI=1S/C24H22N4O4S2/c1-4-28-22(30)21-20(19(27-34-21)15-7-5-14(2)6-8-15)26-24(28)33-13-18(29)25-17-11-9-16(10-12-17)23(31)32-3/h5-12H,4,13H2,1-3H3,(H,25,29)
InChIKeyCSMBDLLQYLFWOF-UHFFFAOYSA-N
XLogP4.37
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 50841418
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-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 46396630
methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 30484244
methyl 4-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1207046
2-(5-methyl-7-oxo-3-pyridin-4-yl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 53148052
N-(2-methoxyphenyl)-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of 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) is methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c(-c3ccc(C)cc3)nsc2c1=O.
What is the InChIKey of methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is CSMBDLLQYLFWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-4-28-22(30)21-20(19(27-34-21)15-7-5-14(2)6-8-15)26-24(28)33-13-18(29)25-17-11-9-16(10-12-17)23(31)32-3/h5-12H,4,13H2,1-3H3,(H,25,29).
What are the key properties of methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 494.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 50841684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).