4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C20H18N3O4S- — CID 7783107

IUPAC4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCC/N=C(\Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C20H19N3O4S/c1-2-21-20(22-14-6-4-3-5-7-14)28-16-12-17(24)23(18(16)25)15-10-8-13(9-11-15)19(26)27/h3-11,16H,2,12H2,1H3,(H,21,22)(H,26,27)/p-1/t16-/m0/s1
InChIKeyYUBGAOXCNWKCOC-INIZCTEOSA-M
MW396.45 g/mol
LogP1.90
Rot. Bonds5

About 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 7783107) has the molecular formula C20H18N3O4S- and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID7783107
Molecular FormulaC20H18N3O4S-
Molecular Weight396.45 g/mol
Exact Mass396.10
IUPAC Name4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCC/N=C(\Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C20H19N3O4S/c1-2-21-20(22-14-6-4-3-5-7-14)28-16-12-17(24)23(18(16)25)15-10-8-13(9-11-15)19(26)27/h3-11,16H,2,12H2,1H3,(H,21,22)(H,26,27)/p-1/t16-/m0/s1
InChIKeyYUBGAOXCNWKCOC-INIZCTEOSA-M
XLogP1.90
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.90
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'}

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Related Compounds

methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
4-[(3R)-3-[N'-ethyl-N-(3-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 34361386
4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6552659
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
[1-[4-(methylcarbamoyl)phenyl]-2,5-dioxopyrrolidin-3-yl] N'-tert-butyl-N-phenylcarbamimidothioate
CID 138497206
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
CID 19617307
[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
4-[3-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2867561
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 2162245

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 7783107) is 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CC/N=C(\Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O.
What is the InChIKey of 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is YUBGAOXCNWKCOC-INIZCTEOSA-M. The full InChI is InChI=1S/C20H19N3O4S/c1-2-21-20(22-14-6-4-3-5-7-14)28-16-12-17(24)23(18(16)25)15-10-8-13(9-11-15)19(26)27/h3-11,16H,2,12H2,1H3,(H,21,22)(H,26,27)/p-1/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 396.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 7783107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).