(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid

C21H18N2O5S2 — CID 97256688

IUPAC(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3csc(-c4ccccc4)c3)cc2)C1
InChIInChI=1S/C21H18N2O5S2/c24-20-10-15(21(25)26)12-23(20)17-6-8-18(9-7-17)30(27,28)22-16-11-19(29-13-16)14-4-2-1-3-5-14/h1-9,11,13,15,22H,10,12H2,(H,25,26)/t15-/m0/s1
InChIKeyWTNKDDBKHDMYNG-HNNXBMFYSA-N
MW442.52 g/mol
LogP3.65
Rot. Bonds6

About (3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid

(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 97256688) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
PubChem CID97256688
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Name(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3csc(-c4ccccc4)c3)cc2)C1
InChIInChI=1S/C21H18N2O5S2/c24-20-10-15(21(25)26)12-23(20)17-6-8-18(9-7-17)30(27,28)22-16-11-19(29-13-16)14-4-2-1-3-5-14/h1-9,11,13,15,22H,10,12H2,(H,25,26)/t15-/m0/s1
InChIKeyWTNKDDBKHDMYNG-HNNXBMFYSA-N
XLogP3.65
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323493
(3S)-1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323749
1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 136516882
(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39324428
1-[4-[[4-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 139000493
1-[4-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690935
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 55676614
(3R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1154558
methyl (3R)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 100804998
5-oxo-1-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxylic acid
CID 168691777

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid (CID 97256688) is (3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3csc(-c4ccccc4)c3)cc2)C1.
What is the InChIKey of (3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WTNKDDBKHDMYNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c24-20-10-15(21(25)26)12-23(20)17-6-8-18(9-7-17)30(27,28)22-16-11-19(29-13-16)14-4-2-1-3-5-14/h1-9,11,13,15,22H,10,12H2,(H,25,26)/t15-/m0/s1.
What are the key properties of (3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 97256688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).