4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C20H17Cl2N3O4S — CID 6552659

IUPAC4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCC/N=C(\Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C20H17Cl2N3O4S/c1-2-23-20(24-14-8-12(21)7-13(22)9-14)30-16-10-17(26)25(18(16)27)15-5-3-11(4-6-15)19(28)29/h3-9,16H,2,10H2,1H3,(H,23,24)(H,28,29)/t16-/m1/s1
InChIKeyNNUYQRBKUIVHPF-MRXNPFEDSA-N
MW466.35 g/mol
LogP4.54
Rot. Bonds5

About 4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 6552659) has the molecular formula C20H17Cl2N3O4S and a molecular weight of 466.35 g/mol. Its IUPAC name is 4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID6552659
Molecular FormulaC20H17Cl2N3O4S
Molecular Weight466.35 g/mol
Exact Mass465.03
IUPAC Name4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCC/N=C(\Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C20H17Cl2N3O4S/c1-2-23-20(24-14-8-12(21)7-13(22)9-14)30-16-10-17(26)25(18(16)27)15-5-3-11(4-6-15)19(28)29/h3-9,16H,2,10H2,1H3,(H,23,24)(H,28,29)/t16-/m1/s1
InChIKeyNNUYQRBKUIVHPF-MRXNPFEDSA-N
XLogP4.54
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(3R)-3-[N'-ethyl-N-(3-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 34361386
4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7783107
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150
[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
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-ethylcarbamimidothioate
CID 6342804
4-[(3S)-3-[N-(4-chlorophenyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98053184
4-[3-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2867561
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
CID 19617307
methyl 4-[(3S)-3-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6341836

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 6552659) is 4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is CC/N=C(\Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is NNUYQRBKUIVHPF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4S/c1-2-23-20(24-14-8-12(21)7-13(22)9-14)30-16-10-17(26)25(18(16)27)15-5-3-11(4-6-15)19(28)29/h3-9,16H,2,10H2,1H3,(H,23,24)(H,28,29)/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 466.35 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 6552659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).