methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate

C17H15FN2O5S2 — CID 44918914

IUPACmethyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)c(C#N)c1C
InChIInChI=1S/C17H15FN2O5S2/c1-10-13(9-19)16(26-15(10)17(22)25-2)20-14(21)7-8-27(23,24)12-5-3-11(18)4-6-12/h3-6H,7-8H2,1-2H3,(H,20,21)
InChIKeyAJVMPVULXIMEIZ-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.66
Rot. Bonds6

About methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate

methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate (PubChem CID 44918914) has the molecular formula C17H15FN2O5S2 and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate
PubChem CID44918914
Molecular FormulaC17H15FN2O5S2
Molecular Weight410.45 g/mol
Exact Mass410.04
IUPAC Namemethyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)c(C#N)c1C
InChIInChI=1S/C17H15FN2O5S2/c1-10-13(9-19)16(26-15(10)17(22)25-2)20-14(21)7-8-27(23,24)12-5-3-11(18)4-6-12/h3-6H,7-8H2,1-2H3,(H,20,21)
InChIKeyAJVMPVULXIMEIZ-UHFFFAOYSA-N
XLogP2.66
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 44918909
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 41274567
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
methyl 4-cyano-3-methyl-5-(nonanoylamino)thiophene-2-carboxylate
CID 4586360
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
CID 3554452
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 4-cyano-3-methyl-5-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]thiophene-2-carboxylate
CID 16838066
N,N'-bis[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]butanediamide
CID 4609681
N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 18586001
methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 3627319
methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
CID 6456644

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate (CID 44918914) is methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is AJVMPVULXIMEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5S2/c1-10-13(9-19)16(26-15(10)17(22)25-2)20-14(21)7-8-27(23,24)12-5-3-11(18)4-6-12/h3-6H,7-8H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate?
methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 44918914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).