O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate

C22H30N2O5S2 — CID 102394912

IUPACO-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCN1C(=O)c2ccccc2C1=O)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O5S2/c1-7-28-20(30)31-16(22(5,6)23-19(27)29-21(2,3)4)12-13-24-17(25)14-10-8-9-11-15(14)18(24)26/h8-11,16H,7,12-13H2,1-6H3,(H,23,27)
InChIKeyOVMJJRVVGCWUPZ-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.40
Rot. Bonds7

About O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate

O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate (PubChem CID 102394912) has the molecular formula C22H30N2O5S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate
PubChem CID102394912
Molecular FormulaC22H30N2O5S2
Molecular Weight466.63 g/mol
Exact Mass466.16
IUPAC NameO-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCN1C(=O)c2ccccc2C1=O)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O5S2/c1-7-28-20(30)31-16(22(5,6)23-19(27)29-21(2,3)4)12-13-24-17(25)14-10-8-9-11-15(14)18(24)26/h8-11,16H,7,12-13H2,1-6H3,(H,23,27)
InChIKeyOVMJJRVVGCWUPZ-UHFFFAOYSA-N
XLogP4.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102394914
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54539883
O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 135032189
O-ethyl [1-[(2,6-dichloropyrimidin-4-yl)amino]-5-(1,3-dioxoisoindol-2-yl)pentan-3-yl]sulfanylmethanethioate
CID 102311045
diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 58219466
O-ethyl [1-[acetyl-(4,6-dichloropyrimidin-2-yl)amino]-4-(1,3-dioxoisoindol-2-yl)butan-2-yl]sulfanylmethanethioate
CID 135032261
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate
CID 130422004
tert-butyl N-[1-(4-bromo-1,3-thiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamate
CID 166108068
methyl 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10620645
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid
CID 71517830

Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate (CID 102394912) is O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate is CCOC(=S)SC(CCN1C(=O)c2ccccc2C1=O)C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate?
The InChIKey is OVMJJRVVGCWUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S2/c1-7-28-20(30)31-16(22(5,6)23-19(27)29-21(2,3)4)12-13-24-17(25)14-10-8-9-11-15(14)18(24)26/h8-11,16H,7,12-13H2,1-6H3,(H,23,27).
What are the key properties of O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate?
O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate has a molecular weight of 466.63 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate is sourced from PubChem (CID 102394912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).