4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide

C15H17F2NO5S2 — CID 166928569

IUPAC4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide
SMILESCOc1cc2cc(C(F)(F)CCC(=O)NS(C)(=O)=O)sc2cc1OC
InChIInChI=1S/C15H17F2NO5S2/c1-22-10-6-9-7-13(24-12(9)8-11(10)23-2)15(16,17)5-4-14(19)18-25(3,20)21/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyIEGWPFYNGVFCFR-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.87
Rot. Bonds7

About 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide (PubChem CID 166928569) has the molecular formula C15H17F2NO5S2 and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide
PubChem CID166928569
Molecular FormulaC15H17F2NO5S2
Molecular Weight393.43 g/mol
Exact Mass393.05
IUPAC Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide
SMILESCOc1cc2cc(C(F)(F)CCC(=O)NS(C)(=O)=O)sc2cc1OC
InChIInChI=1S/C15H17F2NO5S2/c1-22-10-6-9-7-13(24-12(9)8-11(10)23-2)15(16,17)5-4-14(19)18-25(3,20)21/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyIEGWPFYNGVFCFR-UHFFFAOYSA-N
XLogP2.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide
CID 154980972
4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928839
4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide
CID 154981015
N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide
CID 164708072
N'-[amino(2-cyanoethyl)amino]-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanimidamide
CID 166928843
4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928612
(5,6-dimethoxy-1-benzothiophen-2-yl) hydrogen carbonate
CID 69363349
methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate
CID 164708076
4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid
CID 154980988
4-[5-[3-[[2-[4-(methanesulfonamido)-3-methyl-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-N-methylsulfonyl-4-oxobutanamide
CID 174228891
ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate
CID 67872799
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide?
The IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide (CID 166928569) is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide.
What is the SMILES notation for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide?
The canonical SMILES for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide is COc1cc2cc(C(F)(F)CCC(=O)NS(C)(=O)=O)sc2cc1OC.
What is the InChIKey of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide?
The InChIKey is IEGWPFYNGVFCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO5S2/c1-22-10-6-9-7-13(24-12(9)8-11(10)23-2)15(16,17)5-4-14(19)18-25(3,20)21/h6-8H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide?
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide has a molecular weight of 393.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide is sourced from PubChem (CID 166928569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).