dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate

C17H18N2O4S3 — CID 2211734

IUPACdimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2ccccc2SC)c(C(=O)OC)c1C
InChIInChI=1S/C17H18N2O4S3/c1-9-12(15(20)22-2)14(26-13(9)16(21)23-3)19-17(24)18-10-7-5-6-8-11(10)25-4/h5-8H,1-4H3,(H2,18,19,24)
InChIKeyOOHPELQKEVJHHV-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.16
Rot. Bonds5

About dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate (PubChem CID 2211734) has the molecular formula C17H18N2O4S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
PubChem CID2211734
Molecular FormulaC17H18N2O4S3
Molecular Weight410.54 g/mol
Exact Mass410.04
IUPAC Namedimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2ccccc2SC)c(C(=O)OC)c1C
InChIInChI=1S/C17H18N2O4S3/c1-9-12(15(20)22-2)14(26-13(9)16(21)23-3)19-17(24)18-10-7-5-6-8-11(10)25-4/h5-8H,1-4H3,(H2,18,19,24)
InChIKeyOOHPELQKEVJHHV-UHFFFAOYSA-N
XLogP4.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-methyl-5-[[2-(2-methylsulfanylanilino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 24562360
diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19677708
dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19678195
dimethyl 5-[[2-(2-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9080610
dimethyl 3-methyl-5-[(3,4,5-trimethoxyphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19678046
dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19687683
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 3332536
dimethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1221956
dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652770
dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 843075
dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 17284331
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
CID 982691

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate (CID 2211734) is dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)Nc2ccccc2SC)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The InChIKey is OOHPELQKEVJHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S3/c1-9-12(15(20)22-2)14(26-13(9)16(21)23-3)19-17(24)18-10-7-5-6-8-11(10)25-4/h5-8H,1-4H3,(H2,18,19,24).
What are the key properties of dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate has a molecular weight of 410.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2211734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).