3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C16H13ClFNOS — CID 147464323

IUPAC3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)C2Sc3ccccc3C2Cl)c(F)c1
InChIInChI=1S/C16H13ClFNOS/c1-9-6-7-12(11(18)8-9)19-16(20)15-14(17)10-4-2-3-5-13(10)21-15/h2-8,14-15H,1H3,(H,19,20)
InChIKeyFANNNAOQQYJRKC-UHFFFAOYSA-N
MW321.80 g/mol
LogP4.53
Rot. Bonds2

About 3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 147464323) has the molecular formula C16H13ClFNOS and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID147464323
Molecular FormulaC16H13ClFNOS
Molecular Weight321.80 g/mol
Exact Mass321.04
IUPAC Name3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)C2Sc3ccccc3C2Cl)c(F)c1
InChIInChI=1S/C16H13ClFNOS/c1-9-6-7-12(11(18)8-9)19-16(20)15-14(17)10-4-2-3-5-13(10)21-15/h2-8,14-15H,1H3,(H,19,20)
InChIKeyFANNNAOQQYJRKC-UHFFFAOYSA-N
XLogP4.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-4-methylphenyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42887934
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
CID 2497550
N-(2-fluoro-4-methylphenyl)-5-naphthalen-1-ylpyrazolidine-3-carboxamide
CID 75605768
N-(2,4-difluorophenyl)-2-oxo-3H-1-benzothiophene-3-carboxamide
CID 13037182
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
3-amino-N-(2-fluoro-4-methylphenyl)-2,2,3-trimethylbutanamide
CID 65264934
N-(4-chloro-2-fluorophenyl)-2-fluoro-5-methylbenzamide
CID 55083427
2,3-difluoro-N-(2-fluoro-4-methylphenyl)benzamide
CID 62648850
N-(2-fluoro-4-methylphenyl)-2-nitrobenzamide
CID 26522920
N-(2-fluoro-4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
CID 8717579
2-(2-chlorophenyl)-N-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide
CID 55477032

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 147464323) is 3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)C2Sc3ccccc3C2Cl)c(F)c1.
What is the InChIKey of 3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is FANNNAOQQYJRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNOS/c1-9-6-7-12(11(18)8-9)19-16(20)15-14(17)10-4-2-3-5-13(10)21-15/h2-8,14-15H,1H3,(H,19,20).
What are the key properties of 3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 321.80 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 147464323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).