diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate

C20H20N2O7S2 — CID 3494062

IUPACdiethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)c1C
InChIInChI=1S/C20H20N2O7S2/c1-4-26-18(24)14-10(3)15(19(25)27-5-2)31-17(14)22-20(30)21-16(23)11-6-7-12-13(8-11)29-9-28-12/h6-8H,4-5,9H2,1-3H3,(H2,21,22,23,30)
InChIKeyYDNGOYSXXFKWTO-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.27
Rot. Bonds6

About diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate

diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3494062) has the molecular formula C20H20N2O7S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID3494062
Molecular FormulaC20H20N2O7S2
Molecular Weight464.52 g/mol
Exact Mass464.07
IUPAC Namediethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)c1C
InChIInChI=1S/C20H20N2O7S2/c1-4-26-18(24)14-10(3)15(19(25)27-5-2)31-17(14)22-20(30)21-16(23)11-6-7-12-13(8-11)29-9-28-12/h6-8H,4-5,9H2,1-3H3,(H2,21,22,23,30)
InChIKeyYDNGOYSXXFKWTO-UHFFFAOYSA-N
XLogP3.27
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2293345
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2200319
diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23761030
diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 17314533
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
diethyl 5-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 21212606

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate (CID 3494062) is diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is YDNGOYSXXFKWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S2/c1-4-26-18(24)14-10(3)15(19(25)27-5-2)31-17(14)22-20(30)21-16(23)11-6-7-12-13(8-11)29-9-28-12/h6-8H,4-5,9H2,1-3H3,(H2,21,22,23,30).
What are the key properties of diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3494062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).