N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide

C17H11F3N2O2S2 — CID 123536512

IUPACN-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
SMILESO=C(CC(=NNC(=O)c1cc2ccccc2s1)C(F)(F)F)c1cccs1
InChIInChI=1S/C17H11F3N2O2S2/c18-17(19,20)15(9-11(23)13-6-3-7-25-13)21-22-16(24)14-8-10-4-1-2-5-12(10)26-14/h1-8H,9H2,(H,22,24)
InChIKeyBGZIENAGLKRIPV-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.88
Rot. Bonds5

About N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide

N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide (PubChem CID 123536512) has the molecular formula C17H11F3N2O2S2 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
PubChem CID123536512
Molecular FormulaC17H11F3N2O2S2
Molecular Weight396.42 g/mol
Exact Mass396.02
IUPAC NameN-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
SMILESO=C(CC(=NNC(=O)c1cc2ccccc2s1)C(F)(F)F)c1cccs1
InChIInChI=1S/C17H11F3N2O2S2/c18-17(19,20)15(9-11(23)13-6-3-7-25-13)21-22-16(24)14-8-10-4-1-2-5-12(10)26-14/h1-8H,9H2,(H,22,24)
InChIKeyBGZIENAGLKRIPV-UHFFFAOYSA-N
XLogP4.88
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide
CID 5161810
2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide
CID 6116976
3-chloro-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1H-indole-2-carboxamide
CID 87270428
tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate
CID 3131610
3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 172959957
2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide
CID 6323013
N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 113462659
(Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one
CID 25269989
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723346
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280
N-[(5-thiophen-2-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 122264352

Frequently Asked Questions

What is the IUPAC name of N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide (CID 123536512) is N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide is O=C(CC(=NNC(=O)c1cc2ccccc2s1)C(F)(F)F)c1cccs1.
What is the InChIKey of N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is BGZIENAGLKRIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S2/c18-17(19,20)15(9-11(23)13-6-3-7-25-13)21-22-16(24)14-8-10-4-1-2-5-12(10)26-14/h1-8H,9H2,(H,22,24).
What are the key properties of N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide?
N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 123536512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).