dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate

C16H20N2O5S3 — CID 7605872

IUPACdimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSC(=S)N2CCCC2)c(C(=O)OC)c1C
InChIInChI=1S/C16H20N2O5S3/c1-9-11(14(20)22-2)13(26-12(9)15(21)23-3)17-10(19)8-25-16(24)18-6-4-5-7-18/h4-8H2,1-3H3,(H,17,19)
InChIKeyYUMXTMUUFTULBY-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.68
Rot. Bonds5

About dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 7605872) has the molecular formula C16H20N2O5S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID7605872
Molecular FormulaC16H20N2O5S3
Molecular Weight416.55 g/mol
Exact Mass416.05
IUPAC Namedimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CSC(=S)N2CCCC2)c(C(=O)OC)c1C
InChIInChI=1S/C16H20N2O5S3/c1-9-11(14(20)22-2)13(26-12(9)15(21)23-3)17-10(19)8-25-16(24)18-6-4-5-7-18/h4-8H2,1-3H3,(H,17,19)
InChIKeyYUMXTMUUFTULBY-UHFFFAOYSA-N
XLogP2.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-2-(propanoylamino)-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17063743
dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
dimethyl 5-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9454306
ethyl 2-(butanoylamino)-4-methyl-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17062357
dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 17381831
dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1246820
dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 30807707
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131159
dimethyl 3-methyl-5-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 135963903
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061330
dimethyl 5-[[2-(2-cyclopentylacetyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2617231

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate (CID 7605872) is dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CSC(=S)N2CCCC2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is YUMXTMUUFTULBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S3/c1-9-11(14(20)22-2)13(26-12(9)15(21)23-3)17-10(19)8-25-16(24)18-6-4-5-7-18/h4-8H2,1-3H3,(H,17,19).
What are the key properties of dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 416.55 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7605872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).