3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide

C14H8ClFN2OS2 — CID 5334592

IUPAC3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cccs1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C14H8ClFN2OS2/c15-12-10-4-3-8(16)6-11(10)21-13(12)14(19)18-17-7-9-2-1-5-20-9/h1-7H,(H,18,19)/b17-7+
InChIKeyIXBVWKFCBRMSOG-REZTVBANSA-N
MW338.82 g/mol
LogP4.52
Rot. Bonds3

About 3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 5334592) has the molecular formula C14H8ClFN2OS2 and a molecular weight of 338.82 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID5334592
Molecular FormulaC14H8ClFN2OS2
Molecular Weight338.82 g/mol
Exact Mass337.98
IUPAC Name3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cccs1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C14H8ClFN2OS2/c15-12-10-4-3-8(16)6-11(10)21-13(12)14(19)18-17-7-9-2-1-5-20-9/h1-7H,(H,18,19)/b17-7+
InChIKeyIXBVWKFCBRMSOG-REZTVBANSA-N
XLogP4.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.52
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-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide (CID 5334592) is 3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1cccs1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is IXBVWKFCBRMSOG-REZTVBANSA-N. The full InChI is InChI=1S/C14H8ClFN2OS2/c15-12-10-4-3-8(16)6-11(10)21-13(12)14(19)18-17-7-9-2-1-5-20-9/h1-7H,(H,18,19)/b17-7+.
What are the key properties of 3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 338.82 g/mol, XLogP of 4.52, 3 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-[(E)-thiophen-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5334592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).