O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate

C21H20Cl2N4O4S2 — CID 135032261

IUPACO-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCN1C(=O)c2ccccc2C1=O)CN(C(C)=O)c1nc(Cl)cc(Cl)n1
InChIInChI=1S/C21H20Cl2N4O4S2/c1-3-31-21(32)33-13(11-27(12(2)28)20-24-16(22)10-17(23)25-20)8-9-26-18(29)14-6-4-5-7-15(14)19(26)30/h4-7,10,13H,3,8-9,11H2,1-2H3
InChIKeyFTEWKUAINUNCNZ-UHFFFAOYSA-N
MW527.46 g/mol
LogP4.25
Rot. Bonds8

About O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate

O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate (PubChem CID 135032261) has the molecular formula C21H20Cl2N4O4S2 and a molecular weight of 527.46 g/mol. Its IUPAC name is O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate
PubChem CID135032261
Molecular FormulaC21H20Cl2N4O4S2
Molecular Weight527.46 g/mol
Exact Mass526.03
IUPAC NameO-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCN1C(=O)c2ccccc2C1=O)CN(C(C)=O)c1nc(Cl)cc(Cl)n1
InChIInChI=1S/C21H20Cl2N4O4S2/c1-3-31-21(32)33-13(11-27(12(2)28)20-24-16(22)10-17(23)25-20)8-9-26-18(29)14-6-4-5-7-15(14)19(26)30/h4-7,10,13H,3,8-9,11H2,1-2H3
InChIKeyFTEWKUAINUNCNZ-UHFFFAOYSA-N
XLogP4.25
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate
CID 102311045
diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102394914
O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate
CID 102394912
propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 133080817
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
[4-(6-chloro-3-pyridinyl)-2-ethoxycarbothioylsulfanylbutyl] acetate
CID 134974848
ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
CID 170886181
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577255
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate
CID 42631723
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate
CID 102525016

Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate (CID 135032261) is O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CCN1C(=O)c2ccccc2C1=O)CN(C(C)=O)c1nc(Cl)cc(Cl)n1.
What is the InChIKey of O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate?
The InChIKey is FTEWKUAINUNCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4S2/c1-3-31-21(32)33-13(11-27(12(2)28)20-24-16(22)10-17(23)25-20)8-9-26-18(29)14-6-4-5-7-15(14)19(26)30/h4-7,10,13H,3,8-9,11H2,1-2H3.
What are the key properties of O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate?
O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate has a molecular weight of 527.46 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 135032261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).