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

C16H19NO5S2 — CID 88745368

IUPAC(3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)c1ccsc1)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H19NO5S2/c1-9(15(20)22-16(21)12-4-3-6-17-12)14(24-10(2)18)13(19)11-5-7-23-8-11/h5,7-9,12,14,17H,3-4,6H2,1-2H3/t9?,12-,14?/m0/s1
InChIKeyCGSAKAXINGSZMP-PEUVISTOSA-N
MW369.46 g/mol
LogP2.04
Rot. Bonds6

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

(3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 88745368) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID88745368
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC Name(3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)c1ccsc1)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H19NO5S2/c1-9(15(20)22-16(21)12-4-3-6-17-12)14(24-10(2)18)13(19)11-5-7-23-8-11/h5,7-9,12,14,17H,3-4,6H2,1-2H3/t9?,12-,14?/m0/s1
InChIKeyCGSAKAXINGSZMP-PEUVISTOSA-N
XLogP2.04
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.04
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-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate (CID 88745368) is (3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(C(=O)c1ccsc1)C(C)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of (3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is CGSAKAXINGSZMP-PEUVISTOSA-N. The full InChI is InChI=1S/C16H19NO5S2/c1-9(15(20)22-16(21)12-4-3-6-17-12)14(24-10(2)18)13(19)11-5-7-23-8-11/h5,7-9,12,14,17H,3-4,6H2,1-2H3/t9?,12-,14?/m0/s1.
What are the key properties of (3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
(3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylsulfanyl-2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88745368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).