5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane

C18H20ClFN4O2S2 — CID 144539010

IUPAC5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane
SMILESCC.NC1=N[C@H](c2sc(C(=O)Nc3cccc(F)n3)cc2Cl)CS(=O)C12CC2
InChIInChI=1S/C16H14ClFN4O2S2.C2H6/c17-8-6-10(14(23)22-12-3-1-2-11(18)21-12)25-13(8)9-7-26(24)16(4-5-16)15(19)20-9;1-2/h1-3,6,9H,4-5,7H2,(H2,19,20)(H,21,22,23);1-2H3/t9-,26?;/m0./s1
InChIKeyOAJJYNURQCWPBQ-CWZUFHDMSA-N
MW442.97 g/mol
LogP3.91
Rot. Bonds3

About 5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane

5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane (PubChem CID 144539010) has the molecular formula C18H20ClFN4O2S2 and a molecular weight of 442.97 g/mol. Its IUPAC name is 5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane.

Molecular Properties

Compound Name5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane
PubChem CID144539010
Molecular FormulaC18H20ClFN4O2S2
Molecular Weight442.97 g/mol
Exact Mass442.07
IUPAC Name5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane
SMILESCC.NC1=N[C@H](c2sc(C(=O)Nc3cccc(F)n3)cc2Cl)CS(=O)C12CC2
InChIInChI=1S/C16H14ClFN4O2S2.C2H6/c17-8-6-10(14(23)22-12-3-1-2-11(18)21-12)25-13(8)9-7-26(24)16(4-5-16)15(19)20-9;1-2/h1-3,6,9H,4-5,7H2,(H2,19,20)(H,21,22,23);1-2H3/t9-,26?;/m0./s1
InChIKeyOAJJYNURQCWPBQ-CWZUFHDMSA-N
XLogP3.91
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane?
The IUPAC name of 5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane (CID 144539010) is 5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane.
What is the SMILES notation for 5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane?
The canonical SMILES for 5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane is CC.NC1=N[C@H](c2sc(C(=O)Nc3cccc(F)n3)cc2Cl)CS(=O)C12CC2.
What is the InChIKey of 5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane?
The InChIKey is OAJJYNURQCWPBQ-CWZUFHDMSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S2.C2H6/c17-8-6-10(14(23)22-12-3-1-2-11(18)21-12)25-13(8)9-7-26(24)16(4-5-16)15(19)20-9;1-2/h1-3,6,9H,4-5,7H2,(H2,19,20)(H,21,22,23);1-2H3/t9-,26?;/m0./s1.
What are the key properties of 5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane?
5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane has a molecular weight of 442.97 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-8-amino-4-oxo-4λ4-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide;ethane is sourced from PubChem (CID 144539010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).