ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate

C16H14N4O8S — CID 3587276

IUPACethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc(C(N)=O)c1C
InChIInChI=1S/C16H14N4O8S/c1-3-28-16(23)11-7(2)12(13(17)21)29-15(11)18-14(22)9-5-4-8(19(24)25)6-10(9)20(26)27/h4-6H,3H2,1-2H3,(H2,17,21)(H,18,22)
InChIKeyNZCKOSPRNPOACY-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.40
Rot. Bonds7

About ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 3587276) has the molecular formula C16H14N4O8S and a molecular weight of 422.38 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID3587276
Molecular FormulaC16H14N4O8S
Molecular Weight422.38 g/mol
Exact Mass422.05
IUPAC Nameethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc(C(N)=O)c1C
InChIInChI=1S/C16H14N4O8S/c1-3-28-16(23)11-7(2)12(13(17)21)29-15(11)18-14(22)9-5-4-8(19(24)25)6-10(9)20(26)27/h4-6H,3H2,1-2H3,(H2,17,21)(H,18,22)
InChIKeyNZCKOSPRNPOACY-UHFFFAOYSA-N
XLogP2.40
TPSA184.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-carbamoyl-4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4991576
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3484458
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2860504
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18102561
ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 47085000
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1222417
ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 4261500

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 3587276) is ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is NZCKOSPRNPOACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O8S/c1-3-28-16(23)11-7(2)12(13(17)21)29-15(11)18-14(22)9-5-4-8(19(24)25)6-10(9)20(26)27/h4-6H,3H2,1-2H3,(H2,17,21)(H,18,22).
What are the key properties of ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 422.38 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3587276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).