ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C15H15FN2O3S — CID 714559

IUPACethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C15H15FN2O3S/c1-3-21-15(20)11-8(2)12(22-13(11)17)14(19)18-10-7-5-4-6-9(10)16/h4-7H,3,17H2,1-2H3,(H,18,19)
InChIKeyLHSBXVPXMHPJAV-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 714559) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID714559
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Nameethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C15H15FN2O3S/c1-3-21-15(20)11-8(2)12(22-13(11)17)14(19)18-10-7-5-4-6-9(10)16/h4-7H,3,17H2,1-2H3,(H,18,19)
InChIKeyLHSBXVPXMHPJAV-UHFFFAOYSA-N
XLogP3.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 714559) is ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2F)c1C.
What is the InChIKey of ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is LHSBXVPXMHPJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-3-21-15(20)11-8(2)12(22-13(11)17)14(19)18-10-7-5-4-6-9(10)16/h4-7H,3,17H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 714559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).