S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate

C19H17ClFNO3S2 — CID 156831158

IUPACS-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate
SMILESCCSC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H17ClFNO3S2/c1-2-26-19(23)17-11-12-22(18(17)13-3-7-15(21)8-4-13)27(24,25)16-9-5-14(20)6-10-16/h3-11,18H,2,12H2,1H3/t18-/m0/s1
InChIKeyWRRBGYHJFVYQAS-SFHVURJKSA-N
MW425.93 g/mol
LogP4.43
Rot. Bonds5

About S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate

S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate (PubChem CID 156831158) has the molecular formula C19H17ClFNO3S2 and a molecular weight of 425.93 g/mol. Its IUPAC name is S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate.

Molecular Properties

Compound NameS-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate
PubChem CID156831158
Molecular FormulaC19H17ClFNO3S2
Molecular Weight425.93 g/mol
Exact Mass425.03
IUPAC NameS-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate
SMILESCCSC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H17ClFNO3S2/c1-2-26-19(23)17-11-12-22(18(17)13-3-7-15(21)8-4-13)27(24,25)16-9-5-14(20)6-10-16/h3-11,18H,2,12H2,1H3/t18-/m0/s1
InChIKeyWRRBGYHJFVYQAS-SFHVURJKSA-N
XLogP4.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl (2R)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate
CID 156831090
S-ethyl (2S)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831163
S-ethyl (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831275
S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831223
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 156831124
ethyl 2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 53382877
1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
CID 16655996
ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359172
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359159
1-(2,4-dichlorophenyl)-3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]urea
CID 3562031
1-(4-chlorophenyl)sulfonyl-N-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 33005231

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate?
The IUPAC name of S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate (CID 156831158) is S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate.
What is the SMILES notation for S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate?
The canonical SMILES for S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate is CCSC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate?
The InChIKey is WRRBGYHJFVYQAS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17ClFNO3S2/c1-2-26-19(23)17-11-12-22(18(17)13-3-7-15(21)8-4-13)27(24,25)16-9-5-14(20)6-10-16/h3-11,18H,2,12H2,1H3/t18-/m0/s1.
What are the key properties of S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate?
S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate has a molecular weight of 425.93 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate is sourced from PubChem (CID 156831158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).