ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate

C18H20N4O6S — CID 26506129

IUPACethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2cccc([N+](=O)[O-])c2)sc(C(=O)NC)c1C
InChIInChI=1S/C18H20N4O6S/c1-4-28-18(25)14-10(2)15(16(24)19-3)29-17(14)21-13(23)9-20-11-6-5-7-12(8-11)22(26)27/h5-8,20H,4,9H2,1-3H3,(H,19,24)(H,21,23)
InChIKeyWTOUZBRQDZDNEQ-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.55
Rot. Bonds8

About ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate

ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate (PubChem CID 26506129) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
PubChem CID26506129
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Nameethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2cccc([N+](=O)[O-])c2)sc(C(=O)NC)c1C
InChIInChI=1S/C18H20N4O6S/c1-4-28-18(25)14-10(2)15(16(24)19-3)29-17(14)21-13(23)9-20-11-6-5-7-12(8-11)22(26)27/h5-8,20H,4,9H2,1-3H3,(H,19,24)(H,21,23)
InChIKeyWTOUZBRQDZDNEQ-UHFFFAOYSA-N
XLogP2.55
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[[2-[3-(2,2-dimethylpropanoylamino)anilino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 31763392
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate
CID 55600804
ethyl 2-[[2-(2-hydroxy-5-nitrobenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 47085000
ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55896865
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18102561
ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910618
ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2637592
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate (CID 26506129) is ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2cccc([N+](=O)[O-])c2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is WTOUZBRQDZDNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-4-28-18(25)14-10(2)15(16(24)19-3)29-17(14)21-13(23)9-20-11-6-5-7-12(8-11)22(26)27/h5-8,20H,4,9H2,1-3H3,(H,19,24)(H,21,23).
What are the key properties of ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 26506129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).