(2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

C25H23NO5S2 — CID 54209654

IUPAC(2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(SC(CC(=O)c1cc2ccccc2s1)CC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C25H23NO5S2/c27-20(22-13-17-9-4-5-11-21(17)33-22)14-18(32-25(31)16-7-2-1-3-8-16)15-23(28)26-12-6-10-19(26)24(29)30/h1-5,7-9,11,13,18-19H,6,10,12,14-15H2,(H,29,30)/t18?,19-/m0/s1
InChIKeyPVASVPPFSSLARN-GGYWPGCISA-N
MW481.60 g/mol
LogP4.88
Rot. Bonds8

About (2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54209654) has the molecular formula C25H23NO5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54209654
Molecular FormulaC25H23NO5S2
Molecular Weight481.60 g/mol
Exact Mass481.10
IUPAC Name(2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(SC(CC(=O)c1cc2ccccc2s1)CC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C25H23NO5S2/c27-20(22-13-17-9-4-5-11-21(17)33-22)14-18(32-25(31)16-7-2-1-3-8-16)15-23(28)26-12-6-10-19(26)24(29)30/h1-5,7-9,11,13,18-19H,6,10,12,14-15H2,(H,29,30)/t18?,19-/m0/s1
InChIKeyPVASVPPFSSLARN-GGYWPGCISA-N
XLogP4.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 51888539
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 86735054
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 23337578
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 70274252
(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 88745968

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 54209654) is (2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is O=C(SC(CC(=O)c1cc2ccccc2s1)CC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PVASVPPFSSLARN-GGYWPGCISA-N. The full InChI is InChI=1S/C25H23NO5S2/c27-20(22-13-17-9-4-5-11-21(17)33-22)14-18(32-25(31)16-7-2-1-3-8-16)15-23(28)26-12-6-10-19(26)24(29)30/h1-5,7-9,11,13,18-19H,6,10,12,14-15H2,(H,29,30)/t18?,19-/m0/s1.
What are the key properties of (2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 481.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(1-benzothiophen-2-yl)-3-benzoylsulfanyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54209654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).