5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide

C22H22FNO3S2 — CID 86956771

IUPAC5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(CS(=O)C3CCOCC3)c2)sc2ccc(F)cc12
InChIInChI=1S/C22H22FNO3S2/c1-14-19-12-16(23)5-6-20(19)28-21(14)22(25)24-17-4-2-3-15(11-17)13-29(26)18-7-9-27-10-8-18/h2-6,11-12,18H,7-10,13H2,1H3,(H,24,25)
InChIKeyDIXNXRBPDIQVNQ-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.03
Rot. Bonds5

About 5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide

5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 86956771) has the molecular formula C22H22FNO3S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID86956771
Molecular FormulaC22H22FNO3S2
Molecular Weight431.55 g/mol
Exact Mass431.10
IUPAC Name5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(CS(=O)C3CCOCC3)c2)sc2ccc(F)cc12
InChIInChI=1S/C22H22FNO3S2/c1-14-19-12-16(23)5-6-20(19)28-21(14)22(25)24-17-4-2-3-15(11-17)13-29(26)18-7-9-27-10-8-18/h2-6,11-12,18H,7-10,13H2,1H3,(H,24,25)
InChIKeyDIXNXRBPDIQVNQ-UHFFFAOYSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 86956894
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 60567375
5-(2-fluorophenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]furan-2-carboxamide
CID 86956906
1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide
CID 86956725
4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide
CID 86958714
5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111486185
1,3-dimethyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 86956967
3-(5-chlorothiophen-2-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956783
N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 86956720
2-naphthalen-2-yl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]acetamide
CID 86956969
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 146148796
3-[4-(difluoromethoxy)phenyl]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956755

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide (CID 86956771) is 5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2cccc(CS(=O)C3CCOCC3)c2)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DIXNXRBPDIQVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S2/c1-14-19-12-16(23)5-6-20(19)28-21(14)22(25)24-17-4-2-3-15(11-17)13-29(26)18-7-9-27-10-8-18/h2-6,11-12,18H,7-10,13H2,1H3,(H,24,25).
What are the key properties of 5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide?
5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 431.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86956771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).