ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C21H17ClN4O4S — CID 99129808

IUPACethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3Cl)NC#N)C2=O)cc1
InChIInChI=1S/C21H17ClN4O4S/c1-2-30-20(29)13-7-9-14(10-8-13)26-18(27)11-17(19(26)28)31-21(24-12-23)25-16-6-4-3-5-15(16)22/h3-10,17H,2,11H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyNOSSLBBHFPGSMI-QGZVFWFLSA-N
MW456.91 g/mol
LogP3.64
Rot. Bonds5

About ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 99129808) has the molecular formula C21H17ClN4O4S and a molecular weight of 456.91 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID99129808
Molecular FormulaC21H17ClN4O4S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC Nameethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3Cl)NC#N)C2=O)cc1
InChIInChI=1S/C21H17ClN4O4S/c1-2-30-20(29)13-7-9-14(10-8-13)26-18(27)11-17(19(26)28)31-21(24-12-23)25-16-6-4-3-5-15(16)22/h3-10,17H,2,11H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyNOSSLBBHFPGSMI-QGZVFWFLSA-N
XLogP3.64
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 23102183
[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 19057012
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 23102343
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 23102127
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150
ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172548
ethyl 4-[(3S)-3-[(2S)-2-amino-3-ethoxy-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1300086
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101041
ethyl 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23861060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 99129808) is ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3Cl)NC#N)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is NOSSLBBHFPGSMI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17ClN4O4S/c1-2-30-20(29)13-7-9-14(10-8-13)26-18(27)11-17(19(26)28)31-21(24-12-23)25-16-6-4-3-5-15(16)22/h3-10,17H,2,11H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 456.91 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 99129808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).