methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate

C17H16N2O5S2 — CID 44918909

IUPACmethyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C17H16N2O5S2/c1-11-13(10-18)16(25-15(11)17(21)24-2)19-14(20)8-9-26(22,23)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,20)
InChIKeyHONFWMXEXDPLRZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.52
Rot. Bonds6

About methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate

methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 44918909) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID44918909
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Namemethyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C17H16N2O5S2/c1-11-13(10-18)16(25-15(11)17(21)24-2)19-14(20)8-9-26(22,23)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,20)
InChIKeyHONFWMXEXDPLRZ-UHFFFAOYSA-N
XLogP2.52
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 44918914
2-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 7287148
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
CID 3554452
methyl 4-cyano-3-methyl-5-(nonanoylamino)thiophene-2-carboxylate
CID 4586360
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
methyl 4-cyano-5-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 44918905
N,N'-bis[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]butanediamide
CID 4609681
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 3627319
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
3-(benzenesulfonyl)-N-(4-cyanophenyl)propanamide
CID 17310101
methyl 4-cyano-3-methyl-5-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-2-carboxylate
CID 44918934

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate (CID 44918909) is methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccccc2)c(C#N)c1C.
What is the InChIKey of methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is HONFWMXEXDPLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-11-13(10-18)16(25-15(11)17(21)24-2)19-14(20)8-9-26(22,23)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,20).
What are the key properties of methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 44918909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).