S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate

C21H23NO3S — CID 155378605

IUPACS-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate
SMILESCSC(=O)[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C1CCCC1
InChIInChI=1S/C21H23NO3S/c1-26-21(24)19(15-7-5-6-8-15)22-20(23)16-11-13-18(14-12-16)25-17-9-3-2-4-10-17/h2-4,9-15,19H,5-8H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyUFOBGMSWWJEBHX-IBGZPJMESA-N
MW369.49 g/mol
LogP4.66
Rot. Bonds6

About S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate

S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate (PubChem CID 155378605) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate.

Molecular Properties

Compound NameS-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate
PubChem CID155378605
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC NameS-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate
SMILESCSC(=O)[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C1CCCC1
InChIInChI=1S/C21H23NO3S/c1-26-21(24)19(15-7-5-6-8-15)22-20(23)16-11-13-18(14-12-16)25-17-9-3-2-4-10-17/h2-4,9-15,19H,5-8H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyUFOBGMSWWJEBHX-IBGZPJMESA-N
XLogP4.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-((Phenethylamino)methyl)phenoxy)benzamide
CID 44434950
4-methoxy-N-(2-oxo-2-phenylethyl)benzamide
CID 796649
N-(3,3-Dimethyl-cyclopentyl)-4-hexyloxy-benzamide
CID 10870843
N-(3,3-Dimethyl-butyl)-4-hexyloxy-benzamide
CID 10979664
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxybenzamide hydrochloride
CID 14783871
(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
CID 134179072
4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
CID 134179433
N-cyclooctyl-4-ethoxybenzamide
CID 3267472
4-methoxy-N-(3-phenylpropyl)benzamide
CID 1744311
N-benzyl-4-methoxybenzamide
CID 346035
N-Hydroxycarbamoylmethyl-4-phenoxy-benzamide
CID 44404537
N-(4-methyl-benzyl)-4-phenoxy-benzamide
CID 7916852

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate?
The IUPAC name of S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate (CID 155378605) is S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate.
What is the SMILES notation for S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate?
The canonical SMILES for S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate is CSC(=O)[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C1CCCC1.
What is the InChIKey of S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate?
The InChIKey is UFOBGMSWWJEBHX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO3S/c1-26-21(24)19(15-7-5-6-8-15)22-20(23)16-11-13-18(14-12-16)25-17-9-3-2-4-10-17/h2-4,9-15,19H,5-8H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate?
S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate has a molecular weight of 369.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-2-cyclopentyl-2-[(4-phenoxybenzoyl)amino]ethanethioate is sourced from PubChem (CID 155378605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).