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

C21H18N2O5S — CID 1229733

IUPACethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O5S/c1-3-28-21(25)18-17(15-6-4-5-13(2)11-15)12-29-20(18)22-19(24)14-7-9-16(10-8-14)23(26)27/h4-12H,3H2,1-2H3,(H,22,24)
InChIKeyYYIMMFWSAHBEMM-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.06
Rot. Bonds6

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

ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 1229733) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID1229733
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Nameethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O5S/c1-3-28-21(25)18-17(15-6-4-5-13(2)11-15)12-29-20(18)22-19(24)14-7-9-16(10-8-14)23(26)27/h4-12H,3H2,1-2H3,(H,22,24)
InChIKeyYYIMMFWSAHBEMM-UHFFFAOYSA-N
XLogP5.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 1194512
ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate
CID 108805358
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
2-[(4-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
CID 3357190
ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 19225442
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 108807781
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 2-[2-(3-bromophenoxy)propanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2793444
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 1229733) is ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is YYIMMFWSAHBEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-3-28-21(25)18-17(15-6-4-5-13(2)11-15)12-29-20(18)22-19(24)14-7-9-16(10-8-14)23(26)27/h4-12H,3H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1229733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).