methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate

C12H12FNO2S — CID 70837903

IUPACmethyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(N)CC(c2ccc(F)cc2)S1
InChIInChI=1S/C12H12FNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-5,10H,6,14H2,1H3
InChIKeyFDYPRNGZJHHBGL-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.35
Rot. Bonds2

About methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate

methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate (PubChem CID 70837903) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate
PubChem CID70837903
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Namemethyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(N)CC(c2ccc(F)cc2)S1
InChIInChI=1S/C12H12FNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-5,10H,6,14H2,1H3
InChIKeyFDYPRNGZJHHBGL-UHFFFAOYSA-N
XLogP2.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate (CID 70837903) is methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C(N)CC(c2ccc(F)cc2)S1.
What is the InChIKey of methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is FDYPRNGZJHHBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-5,10H,6,14H2,1H3.
What are the key properties of methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate?
methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 70837903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).