(2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one

C16H18ClF3N4O3S — CID 169137546

IUPAC(2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
SMILESCN(N)/C=C(\N)[C@@H]1CC2(CCN1C(=O)C(F)(F)F)OCC(=O)c1cc(Cl)sc12
InChIInChI=1S/C16H18ClF3N4O3S/c1-23(22)6-9(21)10-5-15(2-3-24(10)14(26)16(18,19)20)13-8(4-12(17)28-13)11(25)7-27-15/h4,6,10H,2-3,5,7,21-22H2,1H3/b9-6-/t10-,15?/m0/s1
InChIKeyIWNFMPDVMHLZAL-ADHNMNFTSA-N
MW438.86 g/mol
LogP1.97
Rot. Bonds2

About (2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one

(2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one (PubChem CID 169137546) has the molecular formula C16H18ClF3N4O3S and a molecular weight of 438.86 g/mol. Its IUPAC name is (2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one.

Molecular Properties

Compound Name(2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
PubChem CID169137546
Molecular FormulaC16H18ClF3N4O3S
Molecular Weight438.86 g/mol
Exact Mass438.07
IUPAC Name(2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
SMILESCN(N)/C=C(\N)[C@@H]1CC2(CCN1C(=O)C(F)(F)F)OCC(=O)c1cc(Cl)sc12
InChIInChI=1S/C16H18ClF3N4O3S/c1-23(22)6-9(21)10-5-15(2-3-24(10)14(26)16(18,19)20)13-8(4-12(17)28-13)11(25)7-27-15/h4,6,10H,2-3,5,7,21-22H2,1H3/b9-6-/t10-,15?/m0/s1
InChIKeyIWNFMPDVMHLZAL-ADHNMNFTSA-N
XLogP1.97
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The IUPAC name of (2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one (CID 169137546) is (2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one.
What is the SMILES notation for (2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The canonical SMILES for (2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one is CN(N)/C=C(\N)[C@@H]1CC2(CCN1C(=O)C(F)(F)F)OCC(=O)c1cc(Cl)sc12.
What is the InChIKey of (2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The InChIKey is IWNFMPDVMHLZAL-ADHNMNFTSA-N. The full InChI is InChI=1S/C16H18ClF3N4O3S/c1-23(22)6-9(21)10-5-15(2-3-24(10)14(26)16(18,19)20)13-8(4-12(17)28-13)11(25)7-27-15/h4,6,10H,2-3,5,7,21-22H2,1H3/b9-6-/t10-,15?/m0/s1.
What are the key properties of (2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
(2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one has a molecular weight of 438.86 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2'-chloro-1-(2,2,2-trifluoroacetyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one is sourced from PubChem (CID 169137546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).