4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C20H19N3O5S — CID 6342181

IUPAC4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESC/N=C(\Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C20H19N3O5S/c1-21-20(22-13-4-3-5-15(10-13)28-2)29-16-11-17(24)23(18(16)25)14-8-6-12(7-9-14)19(26)27/h3-10,16H,11H2,1-2H3,(H,21,22)(H,26,27)/t16-/m0/s1
InChIKeyMEFXYYLWQCDKQQ-INIZCTEOSA-N
MW413.46 g/mol
LogP2.86
Rot. Bonds5

About 4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 6342181) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID6342181
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESC/N=C(\Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C20H19N3O5S/c1-21-20(22-13-4-3-5-15(10-13)28-2)29-16-11-17(24)23(18(16)25)14-8-6-12(7-9-14)19(26)27/h3-10,16H,11H2,1-2H3,(H,21,22)(H,26,27)/t16-/m0/s1
InChIKeyMEFXYYLWQCDKQQ-INIZCTEOSA-N
XLogP2.86
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
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'}

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Related Compounds

[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 6342195
4-[(3R)-3-[N'-ethyl-N-(3-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 34361386
4-[3-(3-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827237
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate
CID 6991828
4-[3-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2867561
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 19577622
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 40557613
methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964691
N-(3-methoxyphenyl)-3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 2982376
N-(3-methoxyphenyl)-3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 7371917
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 6344112

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 6342181) is 4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is C/N=C(\Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is MEFXYYLWQCDKQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-21-20(22-13-4-3-5-15(10-13)28-2)29-16-11-17(24)23(18(16)25)14-8-6-12(7-9-14)19(26)27/h3-10,16H,11H2,1-2H3,(H,21,22)(H,26,27)/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 413.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 6342181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).