3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide

C16H9Cl2F2NO2S — CID 9084516

IUPAC3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H9Cl2F2NO2S/c17-8-1-6-11-12(7-8)24-14(13(11)18)15(22)21-9-2-4-10(5-3-9)23-16(19)20/h1-7,16H,(H,21,22)
InChIKeyMJZJPLCNAGZJSY-UHFFFAOYSA-N
MW388.22 g/mol
LogP6.06
Rot. Bonds4

About 3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 9084516) has the molecular formula C16H9Cl2F2NO2S and a molecular weight of 388.22 g/mol. Its IUPAC name is 3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID9084516
Molecular FormulaC16H9Cl2F2NO2S
Molecular Weight388.22 g/mol
Exact Mass386.97
IUPAC Name3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H9Cl2F2NO2S/c17-8-1-6-11-12(7-8)24-14(13(11)18)15(22)21-9-2-4-10(5-3-9)23-16(19)20/h1-7,16H,(H,21,22)
InChIKeyMJZJPLCNAGZJSY-UHFFFAOYSA-N
XLogP6.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.22
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522
3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103769879
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
3,6-dichloro-N-(6-methoxy-3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 2373929
3,6-dichloro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
CID 2032151
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
3,6-dichloro-N-(2-fluoro-4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 2214579
N-(2-aminophenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 91687360

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide (CID 9084516) is 3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(OC(F)F)cc1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MJZJPLCNAGZJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F2NO2S/c17-8-1-6-11-12(7-8)24-14(13(11)18)15(22)21-9-2-4-10(5-3-9)23-16(19)20/h1-7,16H,(H,21,22).
What are the key properties of 3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 388.22 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9084516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).