S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate

C18H24N2O3S — CID 14282339

IUPACS-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)C(C)CSC(=O)c1ccccc1
InChIInChI=1S/C18H24N2O3S/c1-3-19-16(21)15-10-7-11-20(15)17(22)13(2)12-24-18(23)14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,19,21)/t13?,15-/m0/s1
InChIKeyZFTZMRIJHADYND-WUJWULDRSA-N
MW348.47 g/mol
LogP2.32
Rot. Bonds6

About S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate

S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate (PubChem CID 14282339) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
PubChem CID14282339
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC NameS-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)C(C)CSC(=O)c1ccccc1
InChIInChI=1S/C18H24N2O3S/c1-3-19-16(21)15-10-7-11-20(15)17(22)13(2)12-24-18(23)14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,19,21)/t13?,15-/m0/s1
InChIKeyZFTZMRIJHADYND-WUJWULDRSA-N
XLogP2.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate with MolForge

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

Launch Full Analysis

Related Compounds

S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330
(2S)-1-[(2S)-2-benzamidopropanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54309979
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945202
(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3057917
1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 88695614
2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 22814476
(2S)-1-(2-amino-3-methylbutanoyl)-N-ethylpyrrolidine-2-carboxamide;ethane;1-ethyl-4-phenylbenzene;formamide
CID 163300572
(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11773841
(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 88773807
1-[2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 13322408
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 58153838

Frequently Asked Questions

What is the IUPAC name of S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate?
The IUPAC name of S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate (CID 14282339) is S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate.
What is the SMILES notation for S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate?
The canonical SMILES for S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate is CCNC(=O)[C@@H]1CCCN1C(=O)C(C)CSC(=O)c1ccccc1.
What is the InChIKey of S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate?
The InChIKey is ZFTZMRIJHADYND-WUJWULDRSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-3-19-16(21)15-10-7-11-20(15)17(22)13(2)12-24-18(23)14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,19,21)/t13?,15-/m0/s1.
What are the key properties of S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate?
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate has a molecular weight of 348.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate is sourced from PubChem (CID 14282339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).