ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate

C16H21N3O4S — CID 15679347

IUPACethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1ccc(=S)[nH]c1
InChIInChI=1S/C16H21N3O4S/c1-3-23-16(22)12-5-4-8-19(12)15(21)10(2)18-14(20)11-6-7-13(24)17-9-11/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,17,24)(H,18,20)/t10-,12-/m0/s1
InChIKeyCERCVUGNIURMMF-JQWIXIFHSA-N
MW351.43 g/mol
LogP1.42
Rot. Bonds5

About ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 15679347) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID15679347
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1ccc(=S)[nH]c1
InChIInChI=1S/C16H21N3O4S/c1-3-23-16(22)12-5-4-8-19(12)15(21)10(2)18-14(20)11-6-7-13(24)17-9-11/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,17,24)(H,18,20)/t10-,12-/m0/s1
InChIKeyCERCVUGNIURMMF-JQWIXIFHSA-N
XLogP1.42
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 15679347) is ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1ccc(=S)[nH]c1.
What is the InChIKey of ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is CERCVUGNIURMMF-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-23-16(22)12-5-4-8-19(12)15(21)10(2)18-14(20)11-6-7-13(24)17-9-11/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,17,24)(H,18,20)/t10-,12-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15679347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).