methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate

C12H13NO2S — CID 2808529

IUPACmethyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(N)CC(c2ccccc2)S1
InChIInChI=1S/C12H13NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-6,10H,7,13H2,1H3
InChIKeyJIQGBXZBRBSLDX-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.21
Rot. Bonds2

About methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate

methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate (PubChem CID 2808529) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate
PubChem CID2808529
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(N)CC(c2ccccc2)S1
InChIInChI=1S/C12H13NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-6,10H,7,13H2,1H3
InChIKeyJIQGBXZBRBSLDX-UHFFFAOYSA-N
XLogP2.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.21
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-phenyl-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate (CID 2808529) is methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C(N)CC(c2ccccc2)S1.
What is the InChIKey of methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is JIQGBXZBRBSLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-6,10H,7,13H2,1H3.
What are the key properties of methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 2.21, 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-phenyl-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 2808529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).