3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide

C17H15ClF4N2O2S — CID 87270364

IUPAC3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(=O)C/C(=N/NC(=O)c1sc2cc(F)ccc2c1Cl)C(F)(F)F
InChIInChI=1S/C17H15ClF4N2O2S/c1-16(2,3)12(25)7-11(17(20,21)22)23-24-15(26)14-13(18)9-5-4-8(19)6-10(9)27-14/h4-6H,7H2,1-3H3,(H,24,26)/b23-11-
InChIKeyNNOPUHDCRCADDQ-KSEXSDGBSA-N
MW422.83 g/mol
LogP5.35
Rot. Bonds4

About 3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide (PubChem CID 87270364) has the molecular formula C17H15ClF4N2O2S and a molecular weight of 422.83 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
PubChem CID87270364
Molecular FormulaC17H15ClF4N2O2S
Molecular Weight422.83 g/mol
Exact Mass422.05
IUPAC Name3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(=O)C/C(=N/NC(=O)c1sc2cc(F)ccc2c1Cl)C(F)(F)F
InChIInChI=1S/C17H15ClF4N2O2S/c1-16(2,3)12(25)7-11(17(20,21)22)23-24-15(26)14-13(18)9-5-4-8(19)6-10(9)27-14/h4-6H,7H2,1-3H3,(H,24,26)/b23-11-
InChIKeyNNOPUHDCRCADDQ-KSEXSDGBSA-N
XLogP5.35
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide (CID 87270364) is 3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide is CC(C)(C)C(=O)C/C(=N/NC(=O)c1sc2cc(F)ccc2c1Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is NNOPUHDCRCADDQ-KSEXSDGBSA-N. The full InChI is InChI=1S/C17H15ClF4N2O2S/c1-16(2,3)12(25)7-11(17(20,21)22)23-24-15(26)14-13(18)9-5-4-8(19)6-10(9)27-14/h4-6H,7H2,1-3H3,(H,24,26)/b23-11-.
What are the key properties of 3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 422.83 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 87270364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).