ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate

C18H20N2O5S — CID 3277702

IUPACethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc(C)c1CC
InChIInChI=1S/C18H20N2O5S/c1-5-12-11(4)26-17(15(12)18(22)25-6-2)19-16(21)13-8-7-9-14(10(13)3)20(23)24/h7-9H,5-6H2,1-4H3,(H,19,21)
InChIKeyQTJZUOLBZKQSFD-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.26
Rot. Bonds6

About ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate

ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 3277702) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID3277702
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Nameethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc(C)c1CC
InChIInChI=1S/C18H20N2O5S/c1-5-12-11(4)26-17(15(12)18(22)25-6-2)19-16(21)13-8-7-9-14(10(13)3)20(23)24/h7-9H,5-6H2,1-4H3,(H,19,21)
InChIKeyQTJZUOLBZKQSFD-UHFFFAOYSA-N
XLogP4.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-methyl-5-(methylcarbamoyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18102561
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4586247
4-ethyl-5-methyl-2-[(2-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 868760
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1222417
ethyl (6S)-6-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7282751
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19219299
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19199959
2-[(4-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 1292949
ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 28575292
ethyl 2-chloro-4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 92673713

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 3277702) is ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc(C)c1CC.
What is the InChIKey of ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is QTJZUOLBZKQSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-5-12-11(4)26-17(15(12)18(22)25-6-2)19-16(21)13-8-7-9-14(10(13)3)20(23)24/h7-9H,5-6H2,1-4H3,(H,19,21).
What are the key properties of ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3277702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).