O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate

C20H20Cl2N4O3S2 — CID 102311045

IUPACO-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCNc1cc(Cl)nc(Cl)n1)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20Cl2N4O3S2/c1-2-29-20(30)31-12(7-9-23-16-11-15(21)24-19(22)25-16)8-10-26-17(27)13-5-3-4-6-14(13)18(26)28/h3-6,11-12H,2,7-10H2,1H3,(H,23,24,25)
InChIKeyDVIJJTZFLOREDJ-UHFFFAOYSA-N
MW499.45 g/mol
LogP4.69
Rot. Bonds9

About O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate

O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate (PubChem CID 102311045) has the molecular formula C20H20Cl2N4O3S2 and a molecular weight of 499.45 g/mol. Its IUPAC name is O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate
PubChem CID102311045
Molecular FormulaC20H20Cl2N4O3S2
Molecular Weight499.45 g/mol
Exact Mass498.04
IUPAC NameO-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCNc1cc(Cl)nc(Cl)n1)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20Cl2N4O3S2/c1-2-29-20(30)31-12(7-9-23-16-11-15(21)24-19(22)25-16)8-10-26-17(27)13-5-3-4-6-14(13)18(26)28/h3-6,11-12H,2,7-10H2,1H3,(H,23,24,25)
InChIKeyDVIJJTZFLOREDJ-UHFFFAOYSA-N
XLogP4.69
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
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-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate
CID 135032261
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
ethyl (2R)-2-[[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-2-hydroxyethyl]amino]-4-methylsulfanylbutanoate
CID 101392418
2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione
CID 108777875
methyl 5-(1,3-dioxoisoindol-2-yl)-4-ethoxycarbonylsulfanylpentanoate
CID 102525016
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CID 175174475
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CID 170886181
2-(2-triethoxysilylethyl)isoindole-1,3-dione
CID 19362095
propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 133080817
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
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Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate (CID 102311045) is O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate is CCOC(=S)SC(CCNc1cc(Cl)nc(Cl)n1)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate?
The InChIKey is DVIJJTZFLOREDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S2/c1-2-29-20(30)31-12(7-9-23-16-11-15(21)24-19(22)25-16)8-10-26-17(27)13-5-3-4-6-14(13)18(26)28/h3-6,11-12H,2,7-10H2,1H3,(H,23,24,25).
What are the key properties of O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate?
O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate has a molecular weight of 499.45 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate is sourced from PubChem (CID 102311045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).