(3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate

C15H17NO5S2 — CID 88745772

IUPAC(3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1ccsc1
InChIInChI=1S/C15H17NO5S2/c1-9(17)23-12(14(19)10-4-6-22-8-10)7-13(18)21-15(20)11-3-2-5-16-11/h4,6,8,11-12,16H,2-3,5,7H2,1H3/t11-,12?/m0/s1
InChIKeyBQRMHIPPXRCXJP-PXYINDEMSA-N
MW355.44 g/mol
LogP1.79
Rot. Bonds6

About (3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate

(3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 88745772) has the molecular formula C15H17NO5S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID88745772
Molecular FormulaC15H17NO5S2
Molecular Weight355.44 g/mol
Exact Mass355.05
IUPAC Name(3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1ccsc1
InChIInChI=1S/C15H17NO5S2/c1-9(17)23-12(14(19)10-4-6-22-8-10)7-13(18)21-15(20)11-3-2-5-16-11/h4,6,8,11-12,16H,2-3,5,7H2,1H3/t11-,12?/m0/s1
InChIKeyBQRMHIPPXRCXJP-PXYINDEMSA-N
XLogP1.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate (CID 88745772) is (3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(CC(=O)OC(=O)[C@@H]1CCCN1)C(=O)c1ccsc1.
What is the InChIKey of (3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is BQRMHIPPXRCXJP-PXYINDEMSA-N. The full InChI is InChI=1S/C15H17NO5S2/c1-9(17)23-12(14(19)10-4-6-22-8-10)7-13(18)21-15(20)11-3-2-5-16-11/h4,6,8,11-12,16H,2-3,5,7H2,1H3/t11-,12?/m0/s1.
What are the key properties of (3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
(3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylsulfanyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88745772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).