[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C19H18FNO5S3 — CID 26967786

IUPAC[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)sc2cccc(F)c12
InChIInChI=1S/C19H18FNO5S3/c1-11-17-13(20)4-3-5-16(17)28-18(11)19(23)26-10-14(22)15-7-6-12(27-15)8-9-21-29(2,24)25/h3-7,21H,8-10H2,1-2H3
InChIKeyMGHVXKSXUKSSDJ-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.54
Rot. Bonds8

About [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 26967786) has the molecular formula C19H18FNO5S3 and a molecular weight of 455.55 g/mol. Its IUPAC name is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID26967786
Molecular FormulaC19H18FNO5S3
Molecular Weight455.55 g/mol
Exact Mass455.03
IUPAC Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)sc2cccc(F)c12
InChIInChI=1S/C19H18FNO5S3/c1-11-17-13(20)4-3-5-16(17)28-18(11)19(23)26-10-14(22)15-7-6-12(27-15)8-9-21-29(2,24)25/h3-7,21H,8-10H2,1-2H3
InChIKeyMGHVXKSXUKSSDJ-UHFFFAOYSA-N
XLogP3.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55448822
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 27313704
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 39977010
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 27315933
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 27353986
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-methylsulfanylbutanoate
CID 75386503
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 26971328
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate
CID 55449045
[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062105
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158

Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 26967786) is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)sc2cccc(F)c12.
What is the InChIKey of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is MGHVXKSXUKSSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5S3/c1-11-17-13(20)4-3-5-16(17)28-18(11)19(23)26-10-14(22)15-7-6-12(27-15)8-9-21-29(2,24)25/h3-7,21H,8-10H2,1-2H3.
What are the key properties of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 26967786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).