[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate

C16H7ClF3NO3S — CID 5114852

IUPAC[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate
SMILESO=C(NOC(=O)c1c(F)cccc1F)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H7ClF3NO3S/c17-13-8-5-4-7(18)6-11(8)25-14(13)15(22)21-24-16(23)12-9(19)2-1-3-10(12)20/h1-6H,(H,21,22)
InChIKeyASCOJQYPCRXXPZ-UHFFFAOYSA-N
MW385.75 g/mol
LogP4.47
Rot. Bonds2

About [(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate

[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate (PubChem CID 5114852) has the molecular formula C16H7ClF3NO3S and a molecular weight of 385.75 g/mol. Its IUPAC name is [(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate
PubChem CID5114852
Molecular FormulaC16H7ClF3NO3S
Molecular Weight385.75 g/mol
Exact Mass384.98
IUPAC Name[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate
SMILESO=C(NOC(=O)c1c(F)cccc1F)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H7ClF3NO3S/c17-13-8-5-4-7(18)6-11(8)25-14(13)15(22)21-24-16(23)12-9(19)2-1-3-10(12)20/h1-6H,(H,21,22)
InChIKeyASCOJQYPCRXXPZ-UHFFFAOYSA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.75
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8666920
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55860623
N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051
3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 2087791
3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 46081901
3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 46081913
3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 9087422
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate?
The IUPAC name of [(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate (CID 5114852) is [(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate.
What is the SMILES notation for [(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate?
The canonical SMILES for [(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate is O=C(NOC(=O)c1c(F)cccc1F)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of [(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate?
The InChIKey is ASCOJQYPCRXXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF3NO3S/c17-13-8-5-4-7(18)6-11(8)25-14(13)15(22)21-24-16(23)12-9(19)2-1-3-10(12)20/h1-6H,(H,21,22).
What are the key properties of [(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate?
[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate has a molecular weight of 385.75 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate is sourced from PubChem (CID 5114852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).