methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate

C24H22N2O5S — CID 99130031

IUPACmethyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C24H22N2O5S/c1-31-24(30)19-8-4-5-9-20(19)25-21(27)14-32-16-12-10-15(11-13-16)26-22(28)17-6-2-3-7-18(17)23(26)29/h2-5,8-13,17-18H,6-7,14H2,1H3,(H,25,27)/t17-,18+
InChIKeyJGRMHWRXZBWXNM-HDICACEKSA-N
MW450.52 g/mol
LogP3.66
Rot. Bonds6

About methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 99130031) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate
PubChem CID99130031
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Namemethyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C24H22N2O5S/c1-31-24(30)19-8-4-5-9-20(19)25-21(27)14-32-16-12-10-15(11-13-16)26-22(28)17-6-2-3-7-18(17)23(26)29/h2-5,8-13,17-18H,6-7,14H2,1H3,(H,25,27)/t17-,18+
InChIKeyJGRMHWRXZBWXNM-HDICACEKSA-N
XLogP3.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 99129990
2-[4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 99130141
methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23097910
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
CID 43859477
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 19059621
methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23096039
methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 901165
methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate
CID 114626637
methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 51390780
methyl 2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18906521
N-(2-acetylphenyl)-2-(4-bromophenyl)sulfanylacetamide
CID 2561582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate (CID 99130031) is methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is JGRMHWRXZBWXNM-HDICACEKSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-31-24(30)19-8-4-5-9-20(19)25-21(27)14-32-16-12-10-15(11-13-16)26-22(28)17-6-2-3-7-18(17)23(26)29/h2-5,8-13,17-18H,6-7,14H2,1H3,(H,25,27)/t17-,18+.
What are the key properties of methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 450.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 99130031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).