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

C15H13ClFNOS — CID 2683542

IUPACN-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H13ClFNOS/c16-10-5-6-12(11(17)8-10)18-15(19)14-7-9-3-1-2-4-13(9)20-14/h5-8H,1-4H2,(H,18,19)
InChIKeyQYJPGKWGDAVLAD-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.67
Rot. Bonds2

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

N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 2683542) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID2683542
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC NameN-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H13ClFNOS/c16-10-5-6-12(11(17)8-10)18-15(19)14-7-9-3-1-2-4-13(9)20-14/h5-8H,1-4H2,(H,18,19)
InChIKeyQYJPGKWGDAVLAD-UHFFFAOYSA-N
XLogP4.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7788310
N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2671075
N-(2-amino-4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 29300465
N-(2-bromo-5-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 81261816
N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64788914
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103753358
N-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 107640670
N-(5-bromo-2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63531172
N-(6-chloro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7942510
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-hydroxybenzoic acid
CID 61406156
N-[(3-chloro-4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46921232

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 2683542) is N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1F)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is QYJPGKWGDAVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c16-10-5-6-12(11(17)8-10)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-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 309.79 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2683542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).