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

C20H17Cl2N3O4S — CID 2869028

IUPACmethyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC/N=C(\Nc1cc(Cl)ccc1Cl)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C20H17Cl2N3O4S/c1-23-20(24-15-9-12(21)5-8-14(15)22)30-16-10-17(26)25(18(16)27)13-6-3-11(4-7-13)19(28)29-2/h3-9,16H,10H2,1-2H3,(H,23,24)
InChIKeyAFXPYHKXSBBVDU-UHFFFAOYSA-N
MW466.35 g/mol
LogP4.24
Rot. Bonds4

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

methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2869028) has the molecular formula C20H17Cl2N3O4S and a molecular weight of 466.35 g/mol. Its IUPAC name is methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2869028
Molecular FormulaC20H17Cl2N3O4S
Molecular Weight466.35 g/mol
Exact Mass465.03
IUPAC Namemethyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC/N=C(\Nc1cc(Cl)ccc1Cl)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C20H17Cl2N3O4S/c1-23-20(24-15-9-12(21)5-8-14(15)22)30-16-10-17(26)25(18(16)27)13-6-3-11(4-7-13)19(28)29-2/h3-9,16H,10H2,1-2H3,(H,23,24)
InChIKeyAFXPYHKXSBBVDU-UHFFFAOYSA-N
XLogP4.24
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2869028) is methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is C/N=C(\Nc1cc(Cl)ccc1Cl)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is AFXPYHKXSBBVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4S/c1-23-20(24-15-9-12(21)5-8-14(15)22)30-16-10-17(26)25(18(16)27)13-6-3-11(4-7-13)19(28)29-2/h3-9,16H,10H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 466.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[N-(2,5-dichlorophenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2869028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).