methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate

C18H20FNO5S2 — CID 41274567

IUPACmethyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C18H20FNO5S2/c1-11-12(2)26-17(16(11)18(22)25-3)20-15(21)5-4-10-27(23,24)14-8-6-13(19)7-9-14/h6-9H,4-5,10H2,1-3H3,(H,20,21)
InChIKeyBOVQTIHNKOLZIA-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.48
Rot. Bonds7

About methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 41274567) has the molecular formula C18H20FNO5S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID41274567
Molecular FormulaC18H20FNO5S2
Molecular Weight413.49 g/mol
Exact Mass413.08
IUPAC Namemethyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C18H20FNO5S2/c1-11-12(2)26-17(16(11)18(22)25-3)20-15(21)5-4-10-27(23,24)14-8-6-13(19)7-9-14/h6-9H,4-5,10H2,1-3H3,(H,20,21)
InChIKeyBOVQTIHNKOLZIA-UHFFFAOYSA-N
XLogP3.48
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 44918914
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41273900
methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 41086291
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
methyl 2-[[2-[2-(4-fluorophenoxy)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7791397
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41274454
ethyl 2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylthiophene-3-carboxylate
CID 1247869
N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 18586001
methyl 2-[4-(4-methoxyphenyl)sulfonylbutanoylamino]thiophene-3-carboxylate
CID 41273904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 41274567) is methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc(C)c1C.
What is the InChIKey of methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is BOVQTIHNKOLZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO5S2/c1-11-12(2)26-17(16(11)18(22)25-3)20-15(21)5-4-10-27(23,24)14-8-6-13(19)7-9-14/h6-9H,4-5,10H2,1-3H3,(H,20,21).
What are the key properties of methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 41274567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).