N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C15H13BrFNOS — CID 103753358

IUPACN-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(F)ccc1Br)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H13BrFNOS/c16-11-6-5-10(17)8-12(11)18-15(19)14-7-9-3-1-2-4-13(9)20-14/h5-8H,1-4H2,(H,18,19)
InChIKeyDHGKCNATZUKLPT-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.78
Rot. Bonds2

About N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 103753358) has the molecular formula C15H13BrFNOS and a molecular weight of 354.24 g/mol. Its IUPAC name is N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID103753358
Molecular FormulaC15H13BrFNOS
Molecular Weight354.24 g/mol
Exact Mass352.99
IUPAC NameN-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(F)ccc1Br)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H13BrFNOS/c16-11-6-5-10(17)8-12(11)18-15(19)14-7-9-3-1-2-4-13(9)20-14/h5-8H,1-4H2,(H,18,19)
InChIKeyDHGKCNATZUKLPT-UHFFFAOYSA-N
XLogP4.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 107640670
N-(2-bromo-5-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 81261816
N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2683542
N-(5-bromo-2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63531172
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
N-(5-bromo-2-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62908077
N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7788310
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519
N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60794958
N-(2-carbamoylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47008398
N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64788914

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 103753358) is N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1cc(F)ccc1Br)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is DHGKCNATZUKLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNOS/c16-11-6-5-10(17)8-12(11)18-15(19)14-7-9-3-1-2-4-13(9)20-14/h5-8H,1-4H2,(H,18,19).
What are the key properties of N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 354.24 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 103753358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).