N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide

C18H12FNO4S — CID 25492339

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc3ccc(F)cc3s1)OCO2
InChIInChI=1S/C18H12FNO4S/c1-9(21)12-6-14-15(24-8-23-14)7-13(12)20-18(22)17-4-10-2-3-11(19)5-16(10)25-17/h2-7H,8H2,1H3,(H,20,22)
InChIKeyBSRCRQFEDBCAAB-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.22
Rot. Bonds3

About N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 25492339) has the molecular formula C18H12FNO4S and a molecular weight of 357.36 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID25492339
Molecular FormulaC18H12FNO4S
Molecular Weight357.36 g/mol
Exact Mass357.05
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc3ccc(F)cc3s1)OCO2
InChIInChI=1S/C18H12FNO4S/c1-9(21)12-6-14-15(24-8-23-14)7-13(12)20-18(22)17-4-10-2-3-11(19)5-16(10)25-17/h2-7H,8H2,1H3,(H,20,22)
InChIKeyBSRCRQFEDBCAAB-UHFFFAOYSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
N-(6-acetyl-1,3-benzodioxol-5-yl)-3,5-difluorobenzamide
CID 18076884
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide
CID 31483328
N-(2-amino-5-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81105328
N-(2-amino-4-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81115919
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
CID 18089901
N-(2-bromophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 78910861
N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 114309702
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methylthiophene-2-carboxamide
CID 2541719
N-(4-acetyl-1,3-thiazol-2-yl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 112723705
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluorobenzamide
CID 17018288
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide (CID 25492339) is N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide is CC(=O)c1cc2c(cc1NC(=O)c1cc3ccc(F)cc3s1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is BSRCRQFEDBCAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO4S/c1-9(21)12-6-14-15(24-8-23-14)7-13(12)20-18(22)17-4-10-2-3-11(19)5-16(10)25-17/h2-7H,8H2,1H3,(H,20,22).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 357.36 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25492339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).