diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate

C24H24N2O4S3 — CID 19677708

IUPACdiethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)Nc2ccccc2Sc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H24N2O4S3/c1-4-29-22(27)19-15(3)20(23(28)30-5-2)33-21(19)26-24(31)25-17-13-9-10-14-18(17)32-16-11-7-6-8-12-16/h6-14H,4-5H2,1-3H3,(H2,25,26,31)
InChIKeyQVAOOMOPQCVRGK-UHFFFAOYSA-N
MW500.67 g/mol
LogP6.37
Rot. Bonds8

About diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate (PubChem CID 19677708) has the molecular formula C24H24N2O4S3 and a molecular weight of 500.67 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
PubChem CID19677708
Molecular FormulaC24H24N2O4S3
Molecular Weight500.67 g/mol
Exact Mass500.09
IUPAC Namediethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)Nc2ccccc2Sc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H24N2O4S3/c1-4-29-22(27)19-15(3)20(23(28)30-5-2)33-21(19)26-24(31)25-17-13-9-10-14-18(17)32-16-11-7-6-8-12-16/h6-14H,4-5H2,1-3H3,(H2,25,26,31)
InChIKeyQVAOOMOPQCVRGK-UHFFFAOYSA-N
XLogP6.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 56.37
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

ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677704
ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677701
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
dimethyl 3-methyl-5-[(2-methylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 2211734
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4856114
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
diethyl 5-[(4,6-dimethyl-2-pyridinyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19686255
methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677688
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate (CID 19677708) is diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)Nc2ccccc2Sc2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The InChIKey is QVAOOMOPQCVRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S3/c1-4-29-22(27)19-15(3)20(23(28)30-5-2)33-21(19)26-24(31)25-17-13-9-10-14-18(17)32-16-11-7-6-8-12-16/h6-14H,4-5H2,1-3H3,(H2,25,26,31).
What are the key properties of diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate has a molecular weight of 500.67 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19677708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).