N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C18H20FNO3S — CID 97067297

IUPACN-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N[C@@H]2CCCCC23OCCO3)sc2cccc(F)c12
InChIInChI=1S/C18H20FNO3S/c1-11-15-12(19)5-4-6-13(15)24-16(11)17(21)20-14-7-2-3-8-18(14)22-9-10-23-18/h4-6,14H,2-3,7-10H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyXDKKBYRWMAQYIY-CQSZACIVSA-N
MW349.43 g/mol
LogP3.76
Rot. Bonds2

About N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 97067297) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID97067297
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC NameN-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N[C@@H]2CCCCC23OCCO3)sc2cccc(F)c12
InChIInChI=1S/C18H20FNO3S/c1-11-15-12(19)5-4-6-13(15)24-16(11)17(21)20-14-7-2-3-8-18(14)22-9-10-23-18/h4-6,14H,2-3,7-10H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyXDKKBYRWMAQYIY-CQSZACIVSA-N
XLogP3.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 26721964
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 8819787
N-(2,3-dihydro-1H-inden-1-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 24535401
4-fluoro-3-methyl-N-(6-oxopiperidin-3-yl)-1-benzothiophene-2-carboxamide
CID 62490061
[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
(3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
CID 125136913
3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 79517182
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111485000
N'-benzoyl-4-fluoro-3-methyl-1-benzothiophene-2-carbohydrazide
CID 18196797
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 66004913

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 97067297) is N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)N[C@@H]2CCCCC23OCCO3)sc2cccc(F)c12.
What is the InChIKey of N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is XDKKBYRWMAQYIY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-11-15-12(19)5-4-6-13(15)24-16(11)17(21)20-14-7-2-3-8-18(14)22-9-10-23-18/h4-6,14H,2-3,7-10H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-1,4-dioxaspiro[4.5]decan-6-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97067297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).