ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate

C15H16FNO3S — CID 62918883

IUPACethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC)c(F)c2)c(C)c1N
InChIInChI=1S/C15H16FNO3S/c1-4-20-15(18)14-12(17)8(2)13(21-14)9-5-6-11(19-3)10(16)7-9/h5-7H,4,17H2,1-3H3
InChIKeyQIDBAOBPASNDEH-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.63
Rot. Bonds4

About ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate

ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate (PubChem CID 62918883) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate
PubChem CID62918883
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Nameethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC)c(F)c2)c(C)c1N
InChIInChI=1S/C15H16FNO3S/c1-4-20-15(18)14-12(17)8(2)13(21-14)9-5-6-11(19-3)10(16)7-9/h5-7H,4,17H2,1-3H3
InChIKeyQIDBAOBPASNDEH-UHFFFAOYSA-N
XLogP3.63
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate (CID 62918883) is ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(OC)c(F)c2)c(C)c1N.
What is the InChIKey of ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate?
The InChIKey is QIDBAOBPASNDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-4-20-15(18)14-12(17)8(2)13(21-14)9-5-6-11(19-3)10(16)7-9/h5-7H,4,17H2,1-3H3.
What are the key properties of ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate?
ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(3-fluoro-4-methoxyphenyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 62918883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).