ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate

C20H18N2O5S — CID 73353784

IUPACethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)cc(-c2cccs2)c([N+](=O)[O-])c1N
InChIInChI=1S/C20H18N2O5S/c1-3-27-20(23)17-14(12-6-8-13(26-2)9-7-12)11-15(16-5-4-10-28-16)19(18(17)21)22(24)25/h4-11H,3,21H2,1-2H3
InChIKeyXUMJZIFOZGENCO-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.76
Rot. Bonds6

About ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate

ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate (PubChem CID 73353784) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate
PubChem CID73353784
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Nameethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)cc(-c2cccs2)c([N+](=O)[O-])c1N
InChIInChI=1S/C20H18N2O5S/c1-3-27-20(23)17-14(12-6-8-13(26-2)9-7-12)11-15(16-5-4-10-28-16)19(18(17)21)22(24)25/h4-11H,3,21H2,1-2H3
InChIKeyXUMJZIFOZGENCO-UHFFFAOYSA-N
XLogP4.76
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate?
The IUPAC name of ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate (CID 73353784) is ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate.
What is the SMILES notation for ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate?
The canonical SMILES for ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate is CCOC(=O)c1c(-c2ccc(OC)cc2)cc(-c2cccs2)c([N+](=O)[O-])c1N.
What is the InChIKey of ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate?
The InChIKey is XUMJZIFOZGENCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-3-27-20(23)17-14(12-6-8-13(26-2)9-7-12)11-15(16-5-4-10-28-16)19(18(17)21)22(24)25/h4-11H,3,21H2,1-2H3.
What are the key properties of ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate?
ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate has a molecular weight of 398.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-(4-methoxyphenyl)-3-nitro-4-thiophen-2-ylbenzoate is sourced from PubChem (CID 73353784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).