methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C18H18FNO5S2 — CID 7676168

IUPACmethyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CSc2ccccc2F)sc(C)c1C
InChIInChI=1S/C18H18FNO5S2/c1-10-11(2)27-17(16(10)18(23)24-3)20-14(21)8-25-15(22)9-26-13-7-5-4-6-12(13)19/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyPIJZOHLMAGTMDF-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.56
Rot. Bonds7

About methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7676168) has the molecular formula C18H18FNO5S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7676168
Molecular FormulaC18H18FNO5S2
Molecular Weight411.48 g/mol
Exact Mass411.06
IUPAC Namemethyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CSc2ccccc2F)sc(C)c1C
InChIInChI=1S/C18H18FNO5S2/c1-10-11(2)27-17(16(10)18(23)24-3)20-14(21)8-25-15(22)9-26-13-7-5-4-6-12(13)19/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyPIJZOHLMAGTMDF-UHFFFAOYSA-N
XLogP3.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
ethyl 2-[[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2114113
methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
methyl 2-[[2-[2-(4-fluorophenoxy)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7791397
methyl 2-[[2-[2-(3-fluorophenyl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8590050
methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7806398
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 40577182
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483554
methyl 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2636640
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676134
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 7814051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7676168) is methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)CSc2ccccc2F)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PIJZOHLMAGTMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S2/c1-10-11(2)27-17(16(10)18(23)24-3)20-14(21)8-25-15(22)9-26-13-7-5-4-6-12(13)19/h4-7H,8-9H2,1-3H3,(H,20,21).
What are the key properties of methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7676168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).