N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

C15H18F3N3OS — CID 165142837

IUPACN-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)(/C=C/C(N)=N/C(=O)c1csc2c1CCNC2)C(F)(F)F
InChIInChI=1S/C15H18F3N3OS/c1-14(2,15(16,17)18)5-3-12(19)21-13(22)10-8-23-11-7-20-6-4-9(10)11/h3,5,8,20H,4,6-7H2,1-2H3,(H2,19,21,22)/b5-3+
InChIKeyBVZWQPBVLZZLKX-HWKANZROSA-N
MW345.39 g/mol
LogP3.04
Rot. Bonds3

About N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide (PubChem CID 165142837) has the molecular formula C15H18F3N3OS and a molecular weight of 345.39 g/mol. Its IUPAC name is N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
PubChem CID165142837
Molecular FormulaC15H18F3N3OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC NameN-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)(/C=C/C(N)=N/C(=O)c1csc2c1CCNC2)C(F)(F)F
InChIInChI=1S/C15H18F3N3OS/c1-14(2,15(16,17)18)5-3-12(19)21-13(22)10-8-23-11-7-20-6-4-9(10)11/h3,5,8,20H,4,6-7H2,1-2H3,(H2,19,21,22)/b5-3+
InChIKeyBVZWQPBVLZZLKX-HWKANZROSA-N
XLogP3.04
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide (CID 165142837) is N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide is CC(C)(/C=C/C(N)=N/C(=O)c1csc2c1CCNC2)C(F)(F)F.
What is the InChIKey of N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is BVZWQPBVLZZLKX-HWKANZROSA-N. The full InChI is InChI=1S/C15H18F3N3OS/c1-14(2,15(16,17)18)5-3-12(19)21-13(22)10-8-23-11-7-20-6-4-9(10)11/h3,5,8,20H,4,6-7H2,1-2H3,(H2,19,21,22)/b5-3+.
What are the key properties of N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide?
N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 345.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 165142837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).