N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide

C17H17ClFNOS — CID 91115030

IUPACN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide
SMILESC=C1CC(Cl)C(NC(=O)c2csc3ccc(C)cc23)CC1F
InChIInChI=1S/C17H17ClFNOS/c1-9-3-4-16-11(5-9)12(8-22-16)17(21)20-15-7-14(19)10(2)6-13(15)18/h3-5,8,13-15H,2,6-7H2,1H3,(H,20,21)
InChIKeyQJOVTALAZSCYLP-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.60
Rot. Bonds2

About N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide

N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide (PubChem CID 91115030) has the molecular formula C17H17ClFNOS and a molecular weight of 337.85 g/mol. Its IUPAC name is N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide
PubChem CID91115030
Molecular FormulaC17H17ClFNOS
Molecular Weight337.85 g/mol
Exact Mass337.07
IUPAC NameN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide
SMILESC=C1CC(Cl)C(NC(=O)c2csc3ccc(C)cc23)CC1F
InChIInChI=1S/C17H17ClFNOS/c1-9-3-4-16-11(5-9)12(8-22-16)17(21)20-15-7-14(19)10(2)6-13(15)18/h3-5,8,13-15H,2,6-7H2,1H3,(H,20,21)
InChIKeyQJOVTALAZSCYLP-UHFFFAOYSA-N
XLogP4.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide (CID 91115030) is N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide is C=C1CC(Cl)C(NC(=O)c2csc3ccc(C)cc23)CC1F.
What is the InChIKey of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is QJOVTALAZSCYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNOS/c1-9-3-4-16-11(5-9)12(8-22-16)17(21)20-15-7-14(19)10(2)6-13(15)18/h3-5,8,13-15H,2,6-7H2,1H3,(H,20,21).
What are the key properties of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide?
N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 337.85 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 91115030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).