methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate

C16H14N2O4S — CID 5325684

IUPACmethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(CN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C16H14N2O4S/c1-8-11(23-13(17)12(8)16(21)22-2)7-18-14(19)9-5-3-4-6-10(9)15(18)20/h3-6H,7,17H2,1-2H3
InChIKeyAZDYOGJACQDWNV-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate

methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate (PubChem CID 5325684) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate
PubChem CID5325684
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namemethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(CN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C16H14N2O4S/c1-8-11(23-13(17)12(8)16(21)22-2)7-18-14(19)9-5-3-4-6-10(9)15(18)20/h3-6H,7,17H2,1-2H3
InChIKeyAZDYOGJACQDWNV-UHFFFAOYSA-N
XLogP2.22
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate (CID 5325684) is methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(N)sc(CN2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate?
The InChIKey is AZDYOGJACQDWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-8-11(23-13(17)12(8)16(21)22-2)7-18-14(19)9-5-3-4-6-10(9)15(18)20/h3-6H,7,17H2,1-2H3.
What are the key properties of methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate?
methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 5325684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).