2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide

C26H20N4O4S — CID 56727078

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide
SMILESCc1ccn2c(=O)cc(CSc3ccccc3NC(=O)CN3C(=O)c4ccccc4C3=O)nc2c1
InChIInChI=1S/C26H20N4O4S/c1-16-10-11-29-22(12-16)27-17(13-24(29)32)15-35-21-9-5-4-8-20(21)28-23(31)14-30-25(33)18-6-2-3-7-19(18)26(30)34/h2-13H,14-15H2,1H3,(H,28,31)
InChIKeySRPYYHNZQXAOKT-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.53
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide (PubChem CID 56727078) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide
PubChem CID56727078
Molecular FormulaC26H20N4O4S
Molecular Weight484.54 g/mol
Exact Mass484.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide
SMILESCc1ccn2c(=O)cc(CSc3ccccc3NC(=O)CN3C(=O)c4ccccc4C3=O)nc2c1
InChIInChI=1S/C26H20N4O4S/c1-16-10-11-29-22(12-16)27-17(13-24(29)32)15-35-21-9-5-4-8-20(21)28-23(31)14-30-25(33)18-6-2-3-7-19(18)26(30)34/h2-13H,14-15H2,1H3,(H,28,31)
InChIKeySRPYYHNZQXAOKT-UHFFFAOYSA-N
XLogP3.53
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-[2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide
CID 46331822
1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331970
1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331971
2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide
CID 46332047
1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331989
2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide
CID 46331830
1-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46331981
N-[2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]propanamide
CID 46336458
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 46331919
ethyl 2-[[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331995
3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid
CID 66137360
1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331968

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide (CID 56727078) is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide is Cc1ccn2c(=O)cc(CSc3ccccc3NC(=O)CN3C(=O)c4ccccc4C3=O)nc2c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide?
The InChIKey is SRPYYHNZQXAOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S/c1-16-10-11-29-22(12-16)27-17(13-24(29)32)15-35-21-9-5-4-8-20(21)28-23(31)14-30-25(33)18-6-2-3-7-19(18)26(30)34/h2-13H,14-15H2,1H3,(H,28,31).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide has a molecular weight of 484.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 56727078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).