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

C17H18FNO2S — CID 91047397

IUPACN-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide
SMILESC=C1CC(OC)C(NC(=O)c2csc3ccccc23)CC1F
InChIInChI=1S/C17H18FNO2S/c1-10-7-15(21-2)14(8-13(10)18)19-17(20)12-9-22-16-6-4-3-5-11(12)16/h3-6,9,13-15H,1,7-8H2,2H3,(H,19,20)
InChIKeyRMADNXYMTCKJRP-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.70
Rot. Bonds3

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

N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide (PubChem CID 91047397) has the molecular formula C17H18FNO2S and a molecular weight of 319.40 g/mol. Its IUPAC name is N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide
PubChem CID91047397
Molecular FormulaC17H18FNO2S
Molecular Weight319.40 g/mol
Exact Mass319.10
IUPAC NameN-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide
SMILESC=C1CC(OC)C(NC(=O)c2csc3ccccc23)CC1F
InChIInChI=1S/C17H18FNO2S/c1-10-7-15(21-2)14(8-13(10)18)19-17(20)12-9-22-16-6-4-3-5-11(12)16/h3-6,9,13-15H,1,7-8H2,2H3,(H,19,20)
InChIKeyRMADNXYMTCKJRP-UHFFFAOYSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide (CID 91047397) is N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide is C=C1CC(OC)C(NC(=O)c2csc3ccccc23)CC1F.
What is the InChIKey of N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide?
The InChIKey is RMADNXYMTCKJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2S/c1-10-7-15(21-2)14(8-13(10)18)19-17(20)12-9-22-16-6-4-3-5-11(12)16/h3-6,9,13-15H,1,7-8H2,2H3,(H,19,20).
What are the key properties of N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide?
N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methoxy-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 91047397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).