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

C25H23N3O8S — CID 2860504

IUPACethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)OCC)c2C)cc1
InChIInChI=1S/C25H23N3O8S/c1-4-35-24(31)16-6-10-17(11-7-16)26-22(30)20-14(3)19(25(32)36-5-2)23(37-20)27-21(29)15-8-12-18(13-9-15)28(33)34/h6-13H,4-5H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyKMBKQBQVFRCXAA-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.82
Rot. Bonds9

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

ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2860504) has the molecular formula C25H23N3O8S and a molecular weight of 525.54 g/mol. Its IUPAC name is ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID2860504
Molecular FormulaC25H23N3O8S
Molecular Weight525.54 g/mol
Exact Mass525.12
IUPAC Nameethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)OCC)c2C)cc1
InChIInChI=1S/C25H23N3O8S/c1-4-35-24(31)16-6-10-17(11-7-16)26-22(30)20-14(3)19(25(32)36-5-2)23(37-20)27-21(29)15-8-12-18(13-9-15)28(33)34/h6-13H,4-5H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyKMBKQBQVFRCXAA-UHFFFAOYSA-N
XLogP4.82
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.82
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 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 44918659
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3587276
methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17062815

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 2860504) is ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)OCC)c2C)cc1.
What is the InChIKey of ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is KMBKQBQVFRCXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O8S/c1-4-35-24(31)16-6-10-17(11-7-16)26-22(30)20-14(3)19(25(32)36-5-2)23(37-20)27-21(29)15-8-12-18(13-9-15)28(33)34/h6-13H,4-5H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 525.54 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2860504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).