ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate

C18H20N4O6S — CID 46506432

IUPACethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccccc2[N+](=O)[O-])sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H20N4O6S/c1-5-28-17(24)13-10(2)14(16(23)21(3)4)29-15(13)20-18(25)19-11-8-6-7-9-12(11)22(26)27/h6-9H,5H2,1-4H3,(H2,19,20,25)
InChIKeyGLAIONBQIRWPNU-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.49
Rot. Bonds6

About ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate (PubChem CID 46506432) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate
PubChem CID46506432
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccccc2[N+](=O)[O-])sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H20N4O6S/c1-5-28-17(24)13-10(2)14(16(23)21(3)4)29-15(13)20-18(25)19-11-8-6-7-9-12(11)22(26)27/h6-9H,5H2,1-4H3,(H2,19,20,25)
InChIKeyGLAIONBQIRWPNU-UHFFFAOYSA-N
XLogP3.49
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-ethylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9105212
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18102561
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]thiophene-3-carboxylate
CID 7027552
ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 26196881
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
CID 4108131
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate
CID 19479541
ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3904906
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2684406
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate (CID 46506432) is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2ccccc2[N+](=O)[O-])sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate?
The InChIKey is GLAIONBQIRWPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-5-28-17(24)13-10(2)14(16(23)21(3)4)29-15(13)20-18(25)19-11-8-6-7-9-12(11)22(26)27/h6-9H,5H2,1-4H3,(H2,19,20,25).
What are the key properties of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46506432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).