N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C22H22FNO3S — CID 18270241

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)sc2cccc(F)c12
InChIInChI=1S/C22H22FNO3S/c1-12(2)20(14-7-8-16-17(11-14)27-10-9-26-16)24-22(25)21-13(3)19-15(23)5-4-6-18(19)28-21/h4-8,11-12,20H,9-10H2,1-3H3,(H,24,25)
InChIKeyYADNVLXOSRULOA-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.25
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 18270241) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID18270241
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)sc2cccc(F)c12
InChIInChI=1S/C22H22FNO3S/c1-12(2)20(14-7-8-16-17(11-14)27-10-9-26-16)24-22(25)21-13(3)19-15(23)5-4-6-18(19)28-21/h4-8,11-12,20H,9-10H2,1-3H3,(H,24,25)
InChIKeyYADNVLXOSRULOA-UHFFFAOYSA-N
XLogP5.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
4-fluoro-3-methyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 24539845
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
CID 41304249
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119691905
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258223
(E)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9258220
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 43033501
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
5-acetamido-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 26132339
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
CID 9258458

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 18270241) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)sc2cccc(F)c12.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is YADNVLXOSRULOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-12(2)20(14-7-8-16-17(11-14)27-10-9-26-16)24-22(25)21-13(3)19-15(23)5-4-6-18(19)28-21/h4-8,11-12,20H,9-10H2,1-3H3,(H,24,25).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18270241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).