methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C21H21N3O5S — CID 2869021

IUPACmethyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC/N=C(\Nc1ccccc1OC)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C21H21N3O5S/c1-22-21(23-15-6-4-5-7-16(15)28-2)30-17-12-18(25)24(19(17)26)14-10-8-13(9-11-14)20(27)29-3/h4-11,17H,12H2,1-3H3,(H,22,23)
InChIKeyMYOCWRMJHNNCNV-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2869021) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2869021
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC/N=C(\Nc1ccccc1OC)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C21H21N3O5S/c1-22-21(23-15-6-4-5-7-16(15)28-2)30-17-12-18(25)24(19(17)26)14-10-8-13(9-11-14)20(27)29-3/h4-11,17H,12H2,1-3H3,(H,22,23)
InChIKeyMYOCWRMJHNNCNV-UHFFFAOYSA-N
XLogP2.94
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2869021) is methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is C/N=C(\Nc1ccccc1OC)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is MYOCWRMJHNNCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-22-21(23-15-6-4-5-7-16(15)28-2)30-17-12-18(25)24(19(17)26)14-10-8-13(9-11-14)20(27)29-3/h4-11,17H,12H2,1-3H3,(H,22,23).
What are the key properties of methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 427.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[N-(2-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2869021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).