ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

C14H14N2O4S — CID 15541848

IUPACethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C14H14N2O4S/c1-3-20-14(17)11-8(2)12(21-13(11)15)9-4-6-10(7-5-9)16(18)19/h4-7H,3,15H2,1-2H3
InChIKeyCXRJNUVDWUINBY-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.39
Rot. Bonds4

About ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 15541848) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
PubChem CID15541848
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Nameethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C14H14N2O4S/c1-3-20-14(17)11-8(2)12(21-13(11)15)9-4-6-10(7-5-9)16(18)19/h4-7H,3,15H2,1-2H3
InChIKeyCXRJNUVDWUINBY-UHFFFAOYSA-N
XLogP3.39
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', '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-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate (CID 15541848) is ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is CXRJNUVDWUINBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-3-20-14(17)11-8(2)12(21-13(11)15)9-4-6-10(7-5-9)16(18)19/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 15541848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).